Create an app for lung issue to react according to the pharmaceutical drugs molecules it can test multiple drugs
What kind of app are you looking for? · What should the app do with the drug molecules? · How will drugs be entered?
- Accepts drug names, SMILES strings, or file uploads
- Visualizes 3D molecular structures
- Shows lung-specific pharmacological effects and interactions
- Supports testing multiple drugs side-by-side
mkdir -p /home/daytona/workspace/lung-drug-app && ls /home/daytona/workspace/
~/lung-drug-app/index.html
<!DOCTYPE html>
<html lang="en">
<head>
<meta charset="UTF-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>LungRx - Pulmonary Drug Molecular Analyzer</title>
<script src="https://3Dmol.csb.pitt.edu/build/3Dmol-min.js"></script>
<script src="https://cdn.jsdelivr.net/npm/chart.js"></script>
<link rel="preconnect" href="https://fonts.googleapis.com" />
<link href="https://fonts.googleapis.com/css2?family=Inter:wght@300;400;500;600;700&family=JetBrains+Mono:wght@400;500&display=swap" rel="stylesheet" />
<style>
:root {
--bg: #0a0e1a;
--surface: #111827;
--surface2: #1a2234;
--surface3: #1e2a3a;
--border: #2d3a50;
--accent: #3b82f6;
--accent2: #06b6d4;
--accent3: #8b5cf6;
--success: #10b981;
--warning: #f59e0b;
--danger: #ef4444;
--text: #e2e8f0;
--text-muted: #94a3b8;
--text-dim: #64748b;
--lung-red: #ef4444;
--lung-orange: #f97316;
--lung-blue: #3b82f6;
}
* { box-sizing: border-box; margin: 0; padding: 0; }
body {
font-family: 'Inter', sans-serif;
background: var(--bg);
color: var(--text);
min-height: 100vh;
overflow-x: hidden;
}
/* ── HEADER ── */
header {
background: linear-gradient(135deg, #0f172a 0%, #1e1b4b 50%, #0f172a 100%);
border-bottom: 1px solid var(--border);
padding: 0 2rem;
height: 64px;
display: flex;
align-items: center;
justify-content: space-between;
position: sticky;
top: 0;
z-index: 100;
box-shadow: 0 4px 20px rgba(0,0,0,0.4);
}
.logo {
display: flex;
align-items: center;
gap: 12px;
}
.logo-icon {
width: 36px;
height: 36px;
background: linear-gradient(135deg, var(--accent), var(--accent3));
border-radius: 10px;
display: flex;
align-items: center;
justify-content: center;
font-size: 18px;
}
.logo-text {
font-size: 1.3rem;
font-weight: 700;
background: linear-gradient(135deg, var(--accent), var(--accent2));
-webkit-background-clip: text;
-webkit-text-fill-color: transparent;
}
.logo-sub {
font-size: 0.7rem;
color: var(--text-muted);
letter-spacing: 0.1em;
text-transform: uppercase;
}
.header-badges {
display: flex;
gap: 8px;
}
.badge {
padding: 4px 10px;
border-radius: 20px;
font-size: 0.7rem;
font-weight: 500;
letter-spacing: 0.05em;
}
.badge-blue { background: rgba(59,130,246,0.2); color: var(--accent); border: 1px solid rgba(59,130,246,0.3); }
.badge-purple { background: rgba(139,92,246,0.2); color: var(--accent3); border: 1px solid rgba(139,92,246,0.3); }
.badge-cyan { background: rgba(6,182,212,0.2); color: var(--accent2); border: 1px solid rgba(6,182,212,0.3); }
/* ── MAIN LAYOUT ── */
.app-container {
display: grid;
grid-template-columns: 380px 1fr;
grid-template-rows: auto 1fr;
height: calc(100vh - 64px);
}
/* ── LEFT PANEL ── */
.left-panel {
grid-row: 1 / 3;
background: var(--surface);
border-right: 1px solid var(--border);
overflow-y: auto;
display: flex;
flex-direction: column;
}
.panel-section {
padding: 1.2rem;
border-bottom: 1px solid var(--border);
}
.section-title {
font-size: 0.72rem;
font-weight: 600;
letter-spacing: 0.12em;
text-transform: uppercase;
color: var(--text-muted);
margin-bottom: 0.8rem;
display: flex;
align-items: center;
gap: 6px;
}
.section-title::before {
content: '';
display: inline-block;
width: 3px;
height: 12px;
background: var(--accent);
border-radius: 2px;
}
/* ── INPUT TABS ── */
.input-tabs {
display: flex;
gap: 4px;
margin-bottom: 0.8rem;
background: var(--bg);
padding: 4px;
border-radius: 8px;
}
.tab-btn {
flex: 1;
padding: 6px;
border: none;
background: transparent;
color: var(--text-muted);
font-size: 0.72rem;
font-weight: 500;
border-radius: 6px;
cursor: pointer;
transition: all 0.2s;
}
.tab-btn.active {
background: var(--accent);
color: white;
}
.tab-content { display: none; }
.tab-content.active { display: block; }
/* ── INPUTS ── */
input[type=text], textarea, select {
width: 100%;
background: var(--bg);
border: 1px solid var(--border);
color: var(--text);
padding: 8px 12px;
border-radius: 8px;
font-family: 'Inter', sans-serif;
font-size: 0.85rem;
outline: none;
transition: border-color 0.2s;
}
input[type=text]:focus, textarea:focus {
border-color: var(--accent);
box-shadow: 0 0 0 3px rgba(59,130,246,0.1);
}
textarea { resize: vertical; min-height: 60px; font-family: 'JetBrains Mono', monospace; font-size: 0.78rem; }
.input-row {
display: flex;
gap: 6px;
margin-bottom: 8px;
}
.input-row input { flex: 1; }
/* ── BUTTONS ── */
.btn {
padding: 8px 16px;
border: none;
border-radius: 8px;
font-size: 0.82rem;
font-weight: 500;
cursor: pointer;
transition: all 0.2s;
display: inline-flex;
align-items: center;
gap: 6px;
}
.btn-primary {
background: linear-gradient(135deg, var(--accent), #6366f1);
color: white;
}
.btn-primary:hover { opacity: 0.9; transform: translateY(-1px); }
.btn-secondary {
background: var(--surface2);
color: var(--text);
border: 1px solid var(--border);
}
.btn-secondary:hover { background: var(--surface3); }
.btn-danger {
background: rgba(239,68,68,0.15);
color: var(--danger);
border: 1px solid rgba(239,68,68,0.3);
}
.btn-sm { padding: 4px 10px; font-size: 0.75rem; }
.btn-full { width: 100%; justify-content: center; }
/* ── FILE UPLOAD ── */
.file-drop {
border: 2px dashed var(--border);
border-radius: 10px;
padding: 20px;
text-align: center;
cursor: pointer;
transition: all 0.2s;
color: var(--text-muted);
font-size: 0.82rem;
}
.file-drop:hover, .file-drop.dragover {
border-color: var(--accent);
background: rgba(59,130,246,0.05);
color: var(--accent);
}
.file-drop .file-icon { font-size: 1.8rem; margin-bottom: 6px; }
/* ── DRUG LIST ── */
.drug-list {
display: flex;
flex-direction: column;
gap: 8px;
}
.drug-card {
background: var(--surface2);
border: 1px solid var(--border);
border-radius: 10px;
padding: 10px 12px;
cursor: pointer;
transition: all 0.2s;
position: relative;
}
.drug-card:hover { border-color: var(--accent); background: var(--surface3); }
.drug-card.active {
border-color: var(--accent);
background: rgba(59,130,246,0.08);
box-shadow: 0 0 0 1px var(--accent);
}
.drug-card-header {
display: flex;
align-items: center;
justify-content: space-between;
margin-bottom: 4px;
}
.drug-name { font-weight: 600; font-size: 0.88rem; }
.drug-class {
font-size: 0.68rem;
padding: 2px 7px;
border-radius: 10px;
font-weight: 500;
}
.drug-smiles {
font-family: 'JetBrains Mono', monospace;
font-size: 0.65rem;
color: var(--text-dim);
white-space: nowrap;
overflow: hidden;
text-overflow: ellipsis;
}
.drug-card-actions {
display: flex;
gap: 4px;
margin-top: 6px;
}
.drug-color-dot {
width: 8px;
height: 8px;
border-radius: 50%;
display: inline-block;
margin-right: 4px;
}
/* ── PRESET DRUGS ── */
.preset-grid {
display: grid;
grid-template-columns: 1fr 1fr;
gap: 6px;
}
.preset-btn {
background: var(--surface2);
border: 1px solid var(--border);
color: var(--text);
padding: 8px;
border-radius: 8px;
font-size: 0.75rem;
cursor: pointer;
text-align: left;
transition: all 0.2s;
}
.preset-btn:hover { border-color: var(--accent); background: var(--surface3); }
.preset-btn .preset-name { font-weight: 600; display: block; }
.preset-btn .preset-cat { font-size: 0.65rem; color: var(--text-muted); }
/* ── RIGHT TOP: VIEWER ── */
.right-top {
background: var(--surface);
border-bottom: 1px solid var(--border);
position: relative;
min-height: 320px;
}
#mol-viewer {
width: 100%;
height: 100%;
min-height: 320px;
}
.viewer-overlay {
position: absolute;
top: 12px;
left: 12px;
display: flex;
flex-direction: column;
gap: 6px;
z-index: 10;
}
.viewer-badge {
background: rgba(10,14,26,0.85);
border: 1px solid var(--border);
border-radius: 8px;
padding: 6px 10px;
font-size: 0.75rem;
backdrop-filter: blur(8px);
}
.viewer-controls {
position: absolute;
top: 12px;
right: 12px;
display: flex;
flex-direction: column;
gap: 6px;
z-index: 10;
}
.ctrl-btn {
width: 32px;
height: 32px;
background: rgba(10,14,26,0.85);
border: 1px solid var(--border);
border-radius: 8px;
color: var(--text);
cursor: pointer;
display: flex;
align-items: center;
justify-content: center;
font-size: 0.85rem;
transition: all 0.2s;
backdrop-filter: blur(8px);
}
.ctrl-btn:hover { border-color: var(--accent); color: var(--accent); }
.ctrl-btn.active { background: var(--accent); color: white; border-color: var(--accent); }
.viewer-footer {
position: absolute;
bottom: 0;
left: 0;
right: 0;
background: linear-gradient(transparent, rgba(10,14,26,0.9));
padding: 20px 12px 8px;
display: flex;
gap: 8px;
flex-wrap: wrap;
}
.style-chip {
background: rgba(30,42,58,0.9);
border: 1px solid var(--border);
color: var(--text-muted);
padding: 4px 10px;
border-radius: 20px;
font-size: 0.7rem;
cursor: pointer;
transition: all 0.2s;
backdrop-filter: blur(4px);
}
.style-chip:hover, .style-chip.active {
border-color: var(--accent);
color: var(--accent);
background: rgba(59,130,246,0.1);
}
/* ── RIGHT BOTTOM: ANALYSIS ── */
.right-bottom {
overflow-y: auto;
background: var(--bg);
}
.analysis-tabs {
display: flex;
background: var(--surface);
border-bottom: 1px solid var(--border);
padding: 0 1.5rem;
gap: 0;
overflow-x: auto;
}
.atab {
padding: 12px 18px;
border: none;
background: transparent;
color: var(--text-muted);
font-size: 0.82rem;
font-weight: 500;
cursor: pointer;
border-bottom: 2px solid transparent;
white-space: nowrap;
transition: all 0.2s;
}
.atab:hover { color: var(--text); }
.atab.active { color: var(--accent); border-bottom-color: var(--accent); }
.analysis-content {
padding: 1.5rem;
display: none;
}
.analysis-content.active { display: block; }
/* ── CARDS ── */
.info-grid {
display: grid;
grid-template-columns: repeat(auto-fill, minmax(200px, 1fr));
gap: 12px;
margin-bottom: 1.5rem;
}
.info-card {
background: var(--surface);
border: 1px solid var(--border);
border-radius: 10px;
padding: 14px;
}
.info-card-label {
font-size: 0.7rem;
color: var(--text-muted);
text-transform: uppercase;
letter-spacing: 0.08em;
margin-bottom: 4px;
}
.info-card-value {
font-size: 1.1rem;
font-weight: 600;
color: var(--text);
}
.info-card-sub { font-size: 0.75rem; color: var(--text-muted); margin-top: 2px; }
/* ── EFFECT BARS ── */
.effect-item {
display: flex;
align-items: center;
gap: 10px;
margin-bottom: 10px;
}
.effect-label {
width: 180px;
font-size: 0.82rem;
flex-shrink: 0;
}
.effect-bar-wrap {
flex: 1;
height: 8px;
background: var(--surface2);
border-radius: 4px;
overflow: hidden;
}
.effect-bar {
height: 100%;
border-radius: 4px;
transition: width 0.8s ease;
}
.effect-value {
width: 36px;
text-align: right;
font-size: 0.78rem;
font-family: 'JetBrains Mono', monospace;
color: var(--text-muted);
}
/* ── RECEPTOR TABLE ── */
.receptor-table {
width: 100%;
border-collapse: collapse;
font-size: 0.82rem;
}
.receptor-table th {
text-align: left;
padding: 8px 12px;
font-size: 0.7rem;
font-weight: 600;
letter-spacing: 0.08em;
text-transform: uppercase;
color: var(--text-muted);
border-bottom: 1px solid var(--border);
}
.receptor-table td {
padding: 8px 12px;
border-bottom: 1px solid rgba(45,58,80,0.5);
}
.receptor-table tr:hover td { background: var(--surface2); }
.affinity-pill {
padding: 2px 8px;
border-radius: 10px;
font-size: 0.72rem;
font-weight: 500;
}
.aff-high { background: rgba(16,185,129,0.2); color: var(--success); }
.aff-med { background: rgba(245,158,11,0.2); color: var(--warning); }
.aff-low { background: rgba(239,68,68,0.2); color: var(--danger); }
/* ── COMPARISON ── */
.compare-grid {
display: grid;
gap: 1px;
background: var(--border);
border-radius: 10px;
overflow: hidden;
}
.compare-row {
display: grid;
background: var(--surface);
}
.compare-cell {
padding: 10px 14px;
font-size: 0.82rem;
border-right: 1px solid var(--border);
}
.compare-cell:last-child { border-right: none; }
.compare-cell.header { font-size: 0.7rem; font-weight: 600; color: var(--text-muted); text-transform: uppercase; }
.compare-cell.label { color: var(--text-muted); font-size: 0.78rem; }
/* ── CHART ── */
.chart-wrap {
background: var(--surface);
border: 1px solid var(--border);
border-radius: 10px;
padding: 16px;
margin-bottom: 1.2rem;
}
.chart-wrap canvas { max-height: 280px; }
/* ── PATHWAY MAP ── */
.pathway-map {
background: var(--surface);
border: 1px solid var(--border);
border-radius: 10px;
padding: 20px;
margin-bottom: 1.2rem;
}
.pathway-step {
display: flex;
align-items: center;
gap: 12px;
margin-bottom: 8px;
}
.pathway-node {
background: var(--surface2);
border: 2px solid var(--border);
border-radius: 8px;
padding: 8px 14px;
font-size: 0.8rem;
font-weight: 500;
white-space: nowrap;
transition: all 0.3s;
}
.pathway-node.active {
border-color: var(--accent);
background: rgba(59,130,246,0.1);
color: var(--accent);
}
.pathway-node.inhibited {
border-color: var(--danger);
background: rgba(239,68,68,0.1);
color: var(--danger);
}
.pathway-arrow { color: var(--text-dim); font-size: 1rem; }
/* ── TAGS ── */
.tags { display: flex; flex-wrap: wrap; gap: 6px; }
.tag {
padding: 3px 10px;
border-radius: 20px;
font-size: 0.72rem;
font-weight: 500;
}
.tag-blue { background: rgba(59,130,246,0.15); color: var(--accent); border: 1px solid rgba(59,130,246,0.25); }
.tag-green { background: rgba(16,185,129,0.15); color: var(--success); border: 1px solid rgba(16,185,129,0.25); }
.tag-orange { background: rgba(249,115,22,0.15); color: var(--lung-orange); border: 1px solid rgba(249,115,22,0.25); }
.tag-red { background: rgba(239,68,68,0.15); color: var(--danger); border: 1px solid rgba(239,68,68,0.25); }
.tag-purple { background: rgba(139,92,246,0.15); color: var(--accent3); border: 1px solid rgba(139,92,246,0.25); }
/* ── ADR SECTION ── */
.adr-item {
display: flex;
align-items: flex-start;
gap: 10px;
padding: 10px;
background: var(--surface);
border-radius: 8px;
margin-bottom: 8px;
border-left: 3px solid;
}
.adr-sev-high { border-left-color: var(--danger); }
.adr-sev-med { border-left-color: var(--warning); }
.adr-sev-low { border-left-color: var(--success); }
.adr-icon { font-size: 1rem; }
.adr-name { font-size: 0.85rem; font-weight: 500; margin-bottom: 2px; }
.adr-desc { font-size: 0.75rem; color: var(--text-muted); }
/* ── STATUS ── */
.status-bar {
background: var(--surface2);
border: 1px solid var(--border);
border-radius: 8px;
padding: 10px 14px;
font-size: 0.78rem;
color: var(--text-muted);
display: flex;
align-items: center;
gap: 8px;
margin-bottom: 1rem;
}
.status-dot {
width: 8px;
height: 8px;
border-radius: 50%;
background: var(--success);
animation: pulse 2s infinite;
}
@keyframes pulse {
0%, 100% { opacity: 1; }
50% { opacity: 0.4; }
}
/* ── EMPTY STATE ── */
.empty-state {
text-align: center;
padding: 4rem 2rem;
color: var(--text-muted);
}
.empty-icon { font-size: 3rem; margin-bottom: 1rem; opacity: 0.5; }
.empty-title { font-size: 1rem; font-weight: 600; color: var(--text); margin-bottom: 0.5rem; }
.empty-sub { font-size: 0.82rem; }
/* ── SCROLLBAR ── */
::-webkit-scrollbar { width: 5px; height: 5px; }
::-webkit-scrollbar-track { background: var(--bg); }
::-webkit-scrollbar-thumb { background: var(--border); border-radius: 3px; }
/* ── LOADER ── */
.loader {
display: none;
position: absolute;
inset: 0;
background: rgba(10,14,26,0.7);
backdrop-filter: blur(4px);
z-index: 50;
align-items: center;
justify-content: center;
flex-direction: column;
gap: 12px;
}
.loader.show { display: flex; }
.spin {
width: 36px;
height: 36px;
border: 3px solid var(--border);
border-top-color: var(--accent);
border-radius: 50%;
animation: spin 0.8s linear infinite;
}
@keyframes spin { to { transform: rotate(360deg); } }
/* ── NOTIFICATION ── */
#notification {
position: fixed;
bottom: 20px;
right: 20px;
z-index: 999;
display: flex;
flex-direction: column;
gap: 8px;
}
.notif {
background: var(--surface);
border: 1px solid var(--border);
border-radius: 10px;
padding: 10px 16px;
font-size: 0.82rem;
display: flex;
align-items: center;
gap: 8px;
animation: slideIn 0.3s ease;
min-width: 200px;
}
@keyframes slideIn {
from { transform: translateX(120%); opacity: 0; }
to { transform: translateX(0); opacity: 1; }
}
.notif.success { border-left: 3px solid var(--success); }
.notif.error { border-left: 3px solid var(--danger); }
.notif.info { border-left: 3px solid var(--accent); }
/* ── RESPONSIVE ── */
@media (max-width: 900px) {
.app-container { grid-template-columns: 1fr; grid-template-rows: auto; }
.left-panel { grid-row: auto; max-height: 50vh; }
.right-top { min-height: 250px; }
}
</style>
</head>
<body>
<!-- HEADER -->
<header>
<div class="logo">
<div class="logo-icon">🫁</div>
<div>
<div class="logo-text">LungRx</div>
<div class="logo-sub">Pulmonary Drug Molecular Analyzer</div>
</div>
</div>
<div class="header-badges">
<span class="badge badge-blue">3D Viewer</span>
<span class="badge badge-purple">Multi-Drug</span>
<span class="badge badge-cyan">Pharmacology</span>
</div>
</header>
<div class="app-container">
<!-- ========= LEFT PANEL ========= -->
<aside class="left-panel">
<!-- INPUT METHOD -->
<div class="panel-section">
<div class="section-title">Add Drug</div>
<div class="input-tabs">
<button class="tab-btn active" onclick="switchTab('name')">By Name</button>
<button class="tab-btn" onclick="switchTab('smiles')">SMILES</button>
<button class="tab-btn" onclick="switchTab('file')">Upload File</button>
</div>
<!-- TAB: NAME -->
<div id="tab-name" class="tab-content active">
<div class="input-row">
<input type="text" id="drug-name-input" placeholder="e.g. Salbutamol, Budesonide…" onkeydown="if(event.key==='Enter') addByName()" />
<button class="btn btn-primary btn-sm" onclick="addByName()">Add</button>
</div>
<div id="name-suggestions" style="font-size:0.72rem; color:var(--text-dim); margin-top:4px;"></div>
</div>
<!-- TAB: SMILES -->
<div id="tab-smiles" class="tab-content">
<div class="input-row" style="flex-direction:column; gap:6px;">
<input type="text" id="smiles-name-input" placeholder="Drug label (optional)" />
<textarea id="smiles-input" placeholder="Paste SMILES string here e.g. CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)c(O)c1"></textarea>
<button class="btn btn-primary btn-full btn-sm" onclick="addBySMILES()">Visualize Molecule</button>
</div>
</div>
<!-- TAB: FILE -->
<div id="tab-file" class="tab-content">
<div class="file-drop" id="file-drop" onclick="document.getElementById('mol-file').click()" ondragover="fileDragOver(event)" ondragleave="fileDragLeave(event)" ondrop="fileDrop(event)">
<div class="file-icon">📂</div>
<div>Click or drag & drop</div>
<div style="font-size:0.7rem; color:var(--text-dim); margin-top:4px;">SDF, MOL, PDB, XYZ supported</div>
</div>
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<!-- NOTIFICATION -->
<div id="notification"></div>
<!-- ============================================================
JAVASCRIPT
============================================================ -->
<script>
// ── DRUG DATABASE ──────────────────────────────────────────────────────────────
const DRUG_DB = {
salbutamol: {
name: "Salbutamol (Albuterol)",
class: "β2-Agonist",
classColor: "#3b82f6",
formula: "C₁₃H₂₁NO₃",
mw: "239.31 g/mol",
smiles: "CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)c(O)c1",
pubchemCID: 2083,
moa: "Salbutamol selectively activates β2-adrenergic receptors on bronchial smooth muscle, activating adenylyl cyclase and increasing intracellular cAMP. Elevated cAMP activates protein kinase A (PKA), which phosphorylates myosin light-chain kinase (MLCK), reducing its activity and causing smooth muscle relaxation. Onset is within 5 minutes; duration 4-6 hours.",
indications: ["Acute Asthma", "COPD Bronchospasm", "Exercise-Induced Bronchoconstriction", "Hyperkalemia (off-label)"],
properties: { halfLife: "3–8 hr", onset: "5 min", route: "Inhaled / IV", bioavail: "~90% inh.", mw: "239.31" },
lungEffects: {
bronchodilation: 95,
antiInflammatory: 15,
mucusClearance: 40,
vasoconstriction: 5,
surfactantProd: 20,
fibrosis: 0
},
receptors: [
{ name: "β2-Adrenergic (ADRB2)", action: "Agonist", ki: "1.4", sel: "High", relevance: "Primary bronchodilation" },
{ name: "β1-Adrenergic (ADRB1)", action: "Partial Agonist", ki: "180", sel: "Low", relevance: "Cardiac side effect" },
{ name: "β3-Adrenergic (ADRB3)", action: "Weak Agonist", ki: "2100", sel: "Very Low", relevance: "Negligible" },
],
pathway: [
{ label: "Salbutamol", type: "active" },
{ label: "β2-AR Activation", type: "active" },
{ label: "Gs Protein", type: "active" },
{ label: "Adenylyl Cyclase ↑", type: "active" },
{ label: "cAMP ↑", type: "active" },
{ label: "PKA Activation", type: "active" },
{ label: "MLCK Phosphorylation", type: "inhibited" },
{ label: "Bronchodilation ✓", type: "active" },
],
adrs: [
{ name: "Tremor", sev: "med", icon: "🤝", desc: "Skeletal muscle tremor from β2 stimulation in peripheral muscles" },
{ name: "Tachycardia", sev: "med", icon: "💓", desc: "Reflex tachycardia due to vasodilation; direct β1 stimulation" },
{ name: "Hypokalemia", sev: "med", icon: "⚡", desc: "β2 stimulation drives K⁺ into cells via Na/K ATPase; risk at high doses" },
{ name: "Tolerance", sev: "low", icon: "📉", desc: "β2-receptor downregulation with chronic overuse" },
{ name: "Headache", sev: "low", icon: "🤕", desc: "Vasodilatory headache; usually mild" },
],
compartments: [
{ name: "Large Airways", activity: 90, color: "#3b82f6" },
{ name: "Small Airways", activity: 85, color: "#6366f1" },
{ name: "Alveoli", activity: 30, color: "#8b5cf6" },
{ name: "Pulmonary Vasculature", activity: 25, color: "#06b6d4" },
]
},
budesonide: {
name: "Budesonide",
class: "Corticosteroid",
classColor: "#10b981",
formula: "C₂₅H₃₄O₆",
mw: "430.53 g/mol",
smiles: "O=C1OC(CC1)C(=O)OCC[C@@H]1[C@@H]2CC[C@H]3[C@@H](CCC(=O)[C@]3(C)[C@H]2[C@@H](O)C[C@@H]1O)C",
pubchemCID: 5281004,
moa: "Budesonide binds to intracellular glucocorticoid receptors (GR-α), forming a complex that translocates to the nucleus. It activates anti-inflammatory gene transcription (transactivation: lipocortin-1, β2-AR) and represses pro-inflammatory genes (transrepression: NF-κB, AP-1), reducing cytokine production (IL-4, IL-5, IL-13) and eosinophil recruitment. Results in reduced airway edema, mucus hypersecretion, and bronchial hyperresponsiveness.",
indications: ["Asthma Prophylaxis", "COPD (with LABAs)", "Eosinophilic Airway Disease", "Nasal Polyposis"],
properties: { halfLife: "2–3 hr", onset: "Hours-Days", route: "Inhaled / Oral / Nasal", bioavail: "~20% inh.", mw: "430.53" },
lungEffects: {
bronchodilation: 10,
antiInflammatory: 95,
mucusClearance: 60,
vasoconstriction: 20,
surfactantProd: 35,
fibrosis: 5
},
receptors: [
{ name: "Glucocorticoid Receptor α (GR-α)", action: "Agonist", ki: "0.43", sel: "High", relevance: "Primary anti-inflammatory" },
{ name: "Mineralocorticoid Receptor (MR)", action: "Partial Agonist", ki: "980", sel: "Low", relevance: "Minimal" },
{ name: "NF-κB (Indirect)", action: "Inhibitor", ki: "-", sel: "High", relevance: "Cytokine suppression" },
],
pathway: [
{ label: "Budesonide", type: "active" },
{ label: "GR-α Binding", type: "active" },
{ label: "Nuclear Translocation", type: "active" },
{ label: "NF-κB Inhibition", type: "inhibited" },
{ label: "Cytokine ↓ (IL-4,5,13)", type: "inhibited" },
{ label: "Eosinophil Recruitment ↓", type: "inhibited" },
{ label: "Airway Inflammation ↓ ✓", type: "active" },
],
adrs: [
{ name: "Oral Candidiasis", sev: "med", icon: "🦠", desc: "Local immunosuppression in oropharynx; prevented by spacer and rinsing mouth" },
{ name: "Dysphonia", sev: "low", icon: "🗣️", desc: "Steroid myopathy of laryngeal muscles; reversible" },
{ name: "Adrenal Suppression", sev: "high", icon: "⚠️", desc: "At high inhaled doses; systemic absorption via swallowed fraction" },
{ name: "Bone Density Loss", sev: "med", icon: "🦴", desc: "Long-term high-dose use; less than systemic steroids" },
{ name: "Growth Suppression", sev: "med", icon: "📏", desc: "In children at high doses; monitor height annually" },
],
compartments: [
{ name: "Large Airways", activity: 70, color: "#10b981" },
{ name: "Small Airways", activity: 65, color: "#059669" },
{ name: "Alveoli", activity: 55, color: "#0d9488" },
{ name: "Pulmonary Vasculature", activity: 15, color: "#0891b2" },
]
},
tiotropium: {
name: "Tiotropium",
class: "LAMA",
classColor: "#f59e0b",
formula: "C₁₉H₂₂NO₄S₂⁺",
mw: "392.51 g/mol",
smiles: "[O-][N+]1(CC(CC1(OC(=O)c2ccs(=O)c2)c2ccs(=O)c2)OC)C",
pubchemCID: 5487426,
moa: "Tiotropium is a long-acting muscarinic antagonist (LAMA) that competitively blocks M3 muscarinic receptors on airway smooth muscle and submucosal glands. Acetylcholine-induced bronchoconstriction and mucus secretion are inhibited. Its kinetic selectivity for M3 over M2 receptors (dissociates 10x slower from M3) provides sustained bronchodilation lasting >24 hours, making it suitable for once-daily dosing.",
indications: ["COPD Maintenance", "Asthma (add-on)", "Chronic Bronchitis", "Emphysema"],
properties: { halfLife: "5–6 days", onset: "30 min", route: "Inhaled (DPI/SMI)", bioavail: "~20% inh.", mw: "392.51" },
lungEffects: {
bronchodilation: 85,
antiInflammatory: 20,
mucusClearance: 55,
vasoconstriction: 5,
surfactantProd: 10,
fibrosis: 0
},
receptors: [
{ name: "M3 Muscarinic (CHRM3)", action: "Antagonist", ki: "0.022", sel: "High", relevance: "Primary bronchodilation" },
{ name: "M2 Muscarinic (CHRM2)", action: "Antagonist", ki: "0.030", sel: "Med", relevance: "Kinetic selectivity for M3" },
{ name: "M1 Muscarinic (CHRM1)", action: "Antagonist", ki: "0.019", sel: "Low selectivity", relevance: "Salivary gland side effect" },
],
pathway: [
{ label: "Tiotropium", type: "active" },
{ label: "M3-AChR Blockade", type: "inhibited" },
{ label: "PLC Inhibition", type: "inhibited" },
{ label: "IP3 / DAG ↓", type: "inhibited" },
{ label: "Intracellular Ca²⁺ ↓", type: "inhibited" },
{ label: "MLCK Activity ↓", type: "inhibited" },
{ label: "Bronchodilation + Mucus ↓ ✓", type: "active" },
],
adrs: [
{ name: "Dry Mouth", sev: "med", icon: "😮", desc: "M1/M3 blockade in salivary glands; most common adverse effect" },
{ name: "Urinary Retention", sev: "med", icon: "🚽", desc: "Anticholinergic effect; caution in BPH" },
{ name: "Constipation", sev: "low", icon: "🪬", desc: "GI motility reduction from anticholinergic activity" },
{ name: "Narrow-Angle Glaucoma", sev: "high", icon: "👁️", desc: "Risk if nebulised form gets in eyes; avoid in uncontrolled narrow-angle glaucoma" },
{ name: "Tachycardia", sev: "low", icon: "💓", desc: "Occasionally reported; may relate to M2 blockade" },
],
compartments: [
{ name: "Large Airways", activity: 80, color: "#f59e0b" },
{ name: "Small Airways", activity: 70, color: "#d97706" },
{ name: "Alveoli", activity: 20, color: "#b45309" },
{ name: "Pulmonary Vasculature", activity: 10, color: "#92400e" },
]
},
montelukast: {
name: "Montelukast",
class: "LTRA",
classColor: "#ec4899",
formula: "C₃₅H₃₆ClNO₃S",
mw: "586.14 g/mol",
smiles: "OC(=O)CC(CC1(CC(CC1(C)C)c1cc2ccc(Cl)cc2cc1)c1ccc(c(c1)SCc1cc(C=C)ccc1F)CC(=O)O)C",
pubchemCID: 5281040,
moa: "Montelukast selectively antagonizes the cysteinyl leukotriene receptor 1 (CysLT1), blocking the action of leukotrienes LTC4, LTD4, and LTE4 produced by mast cells and eosinophils. These leukotrienes mediate airway edema, bronchoconstriction, mucus secretion, and eosinophil chemotaxis. By blocking CysLT1, montelukast reduces bronchoconstriction, airway hyperresponsiveness, and allergic inflammation.",
indications: ["Asthma Prophylaxis", "Allergic Rhinitis", "Exercise-Induced Bronchoconstriction", "Aspirin-Exacerbated Respiratory Disease"],
properties: { halfLife: "2.7–5.5 hr", onset: "Hours", route: "Oral", bioavail: "~64%", mw: "586.14" },
lungEffects: {
bronchodilation: 55,
antiInflammatory: 70,
mucusClearance: 45,
vasoconstriction: 10,
surfactantProd: 15,
fibrosis: 0
},
receptors: [
{ name: "CysLT1 (CYSLTR1)", action: "Antagonist", ki: "10", sel: "High", relevance: "Primary anti-leukotriene" },
{ name: "CysLT2 (CYSLTR2)", action: "Weak Antagonist", ki: "5000", sel: "Very Low", relevance: "Minimal" },
{ name: "PPARγ", action: "Partial Agonist", ki: "-", sel: "Unknown", relevance: "Possible add-on anti-inflam" },
],
pathway: [
{ label: "Montelukast", type: "active" },
{ label: "CysLT1 Blockade", type: "inhibited" },
{ label: "LTD4 / LTE4 Signaling ↓", type: "inhibited" },
{ label: "Gq Protein Inhibition", type: "inhibited" },
{ label: "Eosinophil Chemotaxis ↓", type: "inhibited" },
{ label: "Bronchoconstriction ↓ ✓", type: "active" },
],
adrs: [
{ name: "Neuropsychiatric Effects", sev: "high", icon: "🧠", desc: "FDA black box: depression, anxiety, suicidality; mechanism unclear (CNS CysLT receptors)" },
{ name: "Headache", sev: "low", icon: "🤕", desc: "Common; usually mild and resolves with continued use" },
{ name: "GI Disturbance", sev: "low", icon: "🤢", desc: "Nausea, diarrhea; generally mild" },
{ name: "Hepatotoxicity", sev: "med", icon: "🫀", desc: "Rare but reported; monitor LFTs in susceptible patients" },
],
compartments: [
{ name: "Large Airways", activity: 60, color: "#ec4899" },
{ name: "Small Airways", activity: 65, color: "#be185d" },
{ name: "Alveoli", activity: 40, color: "#9d174d" },
{ name: "Pulmonary Vasculature", activity: 30, color: "#db2777" },
]
},
theophylline: {
name: "Theophylline",
class: "Xanthine / PDE Inhibitor",
classColor: "#8b5cf6",
formula: "C₇H₈N₄O₂",
mw: "180.16 g/mol",
smiles: "Cn1c(=O)c2[nH]cnc2n(c1=O)C",
pubchemCID: 2153,
moa: "Theophylline inhibits phosphodiesterase (PDE) enzymes (primarily PDE3 and PDE4), preventing the breakdown of cyclic AMP and cyclic GMP. Elevated cAMP leads to bronchial smooth muscle relaxation. It also antagonizes adenosine receptors (A1, A2A), blocks A2B receptors that mediate mast cell degranulation, and has weak anti-inflammatory properties through HAT inhibition and histone deacetylase (HDAC2) activation. At therapeutic concentrations (10–20 mg/L) it provides sustained bronchodilation and improves respiratory muscle function.",
indications: ["COPD Maintenance", "Severe Asthma (add-on)", "Neonatal Apnea", "Cor Pulmonale"],
properties: { halfLife: "8–9 hr", onset: "30–60 min", route: "Oral / IV", bioavail: "~96%", mw: "180.16" },
lungEffects: {
bronchodilation: 75,
antiInflammatory: 40,
mucusClearance: 50,
vasoconstriction: 5,
surfactantProd: 10,
fibrosis: 0
},
receptors: [
{ name: "PDE3 / PDE4", action: "Inhibitor", ki: "50–100 µM", sel: "Low", relevance: "Bronchodilation via cAMP ↑" },
{ name: "Adenosine A1 (ADORA1)", action: "Antagonist", ki: "5–40 µM", sel: "Low", relevance: "CNS stimulation, bronchodilation" },
{ name: "Adenosine A2A (ADORA2A)", action: "Antagonist", ki: "3–10 µM", sel: "Low", relevance: "Anti-inflammatory" },
{ name: "HDAC2 (Indirect)", action: "Activator", ki: "-", sel: "-", relevance: "Steroid sensitivity" },
],
pathway: [
{ label: "Theophylline", type: "active" },
{ label: "PDE3/4 Inhibition", type: "inhibited" },
{ label: "cAMP / cGMP ↑", type: "active" },
{ label: "PKA Activation", type: "active" },
{ label: "Adenosine-R Blockade", type: "inhibited" },
{ label: "Smooth Muscle Relaxation ✓", type: "active" },
],
adrs: [
{ name: "Tachyarrhythmia", sev: "high", icon: "💓", desc: "At serum levels >20 mg/L; can be life-threatening; narrow therapeutic window" },
{ name: "Seizures", sev: "high", icon: "⚡", desc: "Toxic serum levels; due to adenosine A1 receptor antagonism in CNS" },
{ name: "Nausea / Vomiting", sev: "med", icon: "🤢", desc: "Common at initiation; stimulates CTZ via adenosine blockade" },
{ name: "Insomnia", sev: "med", icon: "😴", desc: "CNS stimulant effect; administer morning dose" },
{ name: "Drug Interactions", sev: "high", icon: "💊", desc: "CYP1A2 substrate; levels raised by ciprofloxacin, erythromycin; lowered by smoking" },
],
compartments: [
{ name: "Large Airways", activity: 75, color: "#8b5cf6" },
{ name: "Small Airways", activity: 70, color: "#7c3aed" },
{ name: "Alveoli", activity: 40, color: "#6d28d9" },
{ name: "Pulmonary Vasculature", activity: 30, color: "#5b21b6" },
]
},
sildenafil: {
name: "Sildenafil",
class: "PDE5 Inhibitor",
classColor: "#06b6d4",
formula: "C₂₂H₃₀N₆O₄S",
mw: "474.58 g/mol",
smiles: "CCCC1=NN(C)C2=C1N=C(NC3=CC(=CC=C3)S(=O)(=O)N4CCN(CC4)C)NC2=O",
pubchemCID: 135398744,
moa: "In the pulmonary vasculature, endothelial NO stimulates guanylate cyclase → cGMP → PKG → smooth muscle relaxation and vasodilation. Sildenafil selectively inhibits PDE5 (predominant in pulmonary vasculature), preventing cGMP degradation and sustaining vasodilation. This reduces pulmonary vascular resistance (PVR) and right ventricular afterload in pulmonary arterial hypertension (PAH).",
indications: ["Pulmonary Arterial Hypertension (PAH)", "Erectile Dysfunction (off-label in this context)"],
properties: { halfLife: "3–5 hr", onset: "30–60 min", route: "Oral / IV", bioavail: "~41%", mw: "474.58" },
lungEffects: {
bronchodilation: 20,
antiInflammatory: 25,
mucusClearance: 10,
vasoconstriction: -80,
surfactantProd: 10,
fibrosis: 5
},
receptors: [
{ name: "PDE5A (PDE5A)", action: "Inhibitor", ki: "3.9", sel: "High", relevance: "PAH vasodilation" },
{ name: "PDE6 (Retinal)", action: "Inhibitor", ki: "28", sel: "Moderate", relevance: "Visual side effects" },
{ name: "PDE1", action: "Weak Inhibitor", ki: "280", sel: "Low", relevance: "Minimal" },
],
pathway: [
{ label: "Sildenafil", type: "active" },
{ label: "PDE5 Inhibition", type: "inhibited" },
{ label: "cGMP ↑", type: "active" },
{ label: "PKG Activation", type: "active" },
{ label: "MLCK Inhibition", type: "inhibited" },
{ label: "Pulmonary Vasodilatation ✓", type: "active" },
],
adrs: [
{ name: "Systemic Hypotension", sev: "high", icon: "📉", desc: "Especially with nitrates (absolute CI); marked BP drop" },
{ name: "Visual Disturbance", sev: "med", icon: "👁️", desc: "Blue-tinted vision / photophobia; PDE6 inhibition in retinal cells" },
{ name: "Headache / Flushing", sev: "low", icon: "🤕", desc: "Vasodilatory; very common; mild" },
{ name: "Nasal Congestion", sev: "low", icon: "🤧", desc: "Vasodilation of nasal mucosa" },
{ name: "Priapism", sev: "med", icon: "⚠️", desc: "Rare; prolonged penile erection requiring urgent treatment" },
],
compartments: [
{ name: "Large Airways", activity: 15, color: "#06b6d4" },
{ name: "Small Airways", activity: 20, color: "#0891b2" },
{ name: "Alveoli", activity: 30, color: "#0e7490" },
{ name: "Pulmonary Vasculature", activity: 95, color: "#155e75" },
]
},
nintedanib: {
name: "Nintedanib",
class: "Tyrosine Kinase Inhibitor",
classColor: "#f97316",
formula: "C₃₁H₃₃N₃O₄",
mw: "539.62 g/mol",
smiles: "O=C(/C=C/c1ccc(OCC)cc1)Nc1ccc(N2C(=O)c3cc(NC(=O)OC)ccc3N(C)C2=O)cc1",
pubchemCID: 135398513,
moa: "Nintedanib is an angiokinase inhibitor that targets multiple receptor tyrosine kinases involved in pulmonary fibrosis: VEGFR1-3, FGFR1-4, PDGFR-α/β, and Src/Lck/Lyn/FLT3. By inhibiting these receptors, it blocks fibroblast proliferation, migration, and differentiation into myofibroblasts, the cells responsible for excess collagen deposition in IPF. It slows the rate of lung function decline (FVC reduction) by ~50%.",
indications: ["Idiopathic Pulmonary Fibrosis (IPF)", "Systemic Sclerosis ILD", "Progressive Fibrosing ILD"],
properties: { halfLife: "10–15 hr", onset: "Weeks", route: "Oral", bioavail: "~5% (high first-pass)", mw: "539.62" },
lungEffects: {
bronchodilation: 5,
antiInflammatory: 40,
mucusClearance: 10,
vasoconstriction: 25,
surfactantProd: 20,
fibrosis: -85
},
receptors: [
{ name: "VEGFR1-3", action: "Inhibitor", ki: "13–34", sel: "High", relevance: "Anti-angiogenic, anti-fibrotic" },
{ name: "FGFR1-4", action: "Inhibitor", ki: "13–69", sel: "High", relevance: "Fibroblast proliferation ↓" },
{ name: "PDGFRα/β", action: "Inhibitor", ki: "59–65", sel: "High", relevance: "Myofibroblast differentiation ↓" },
{ name: "Src Family Kinases", action: "Inhibitor", ki: "~16", sel: "Moderate", relevance: "Inflammatory signaling ↓" },
],
pathway: [
{ label: "Nintedanib", type: "active" },
{ label: "VEGFR / FGFR / PDGFR Inhibition", type: "inhibited" },
{ label: "PI3K/AKT Pathway ↓", type: "inhibited" },
{ label: "Fibroblast Proliferation ↓", type: "inhibited" },
{ label: "TGF-β Signaling ↓", type: "inhibited" },
{ label: "Collagen Deposition ↓ ✓", type: "active" },
],
adrs: [
{ name: "Diarrhea", sev: "high", icon: "🚽", desc: "Most common; occurs in ~60% of patients; managed with loperamide" },
{ name: "Hepatotoxicity", sev: "high", icon: "🫀", desc: "Elevated ALT/AST; monitor LFTs monthly for first 3 months" },
{ name: "Nausea / Vomiting", sev: "med", icon: "🤢", desc: "Common; take with food to reduce GI side effects" },
{ name: "Hypertension", sev: "med", icon: "🩺", desc: "VEGFR inhibition reduces NO production in vessels" },
{ name: "Bleeding Risk", sev: "med", icon: "🩸", desc: "Anti-VEGFR activity; caution with anticoagulants" },
],
compartments: [
{ name: "Large Airways", activity: 10, color: "#f97316" },
{ name: "Small Airways", activity: 20, color: "#ea580c" },
{ name: "Alveoli", activity: 85, color: "#c2410c" },
{ name: "Pulmonary Vasculature", activity: 70, color: "#9a3412" },
]
},
ivacaftor: {
name: "Ivacaftor (Kalydeco)",
class: "CFTR Potentiator",
classColor: "#a855f7",
formula: "C₂₄H₂₈F₃NO₃S",
mw: "392.45 g/mol",
smiles: "CCC1=CC2=CC(=CC(=C2O1)C(=O)NC3=CC(=C(C(=C3)C(F)(F)F)OC)OC)CC(C)C",
pubchemCID: 16220172,
moa: "Ivacaftor potentiates (increases gate-open probability of) mutant CFTR channels carrying specific mutations (notably G551D and others). CFTR is a chloride channel critical for airway surface liquid homeostasis. In CF, defective CFTR leads to thick mucus, impaired mucociliary clearance, and chronic infection. Ivacaftor binds to CFTR and prolongs channel open time, restoring chloride transport and improving mucociliary function, lung function, and quality of life.",
indications: ["Cystic Fibrosis (G551D mutation)", "Cystic Fibrosis (other gating mutations)", "CF (combination therapies)"],
properties: { halfLife: "12 hr", onset: "2–4 weeks (FEV1 improvement)", route: "Oral", bioavail: "~?% food-dependent", mw: "392.45" },
lungEffects: {
bronchodilation: 30,
antiInflammatory: 35,
mucusClearance: 90,
vasoconstriction: 0,
surfactantProd: 20,
fibrosis: 10
},
receptors: [
{ name: "CFTR (ABCC7) Channel", action: "Potentiator", ki: "~100 nM", sel: "High", relevance: "Restores Cl⁻ secretion" },
{ name: "ENaC (Indirect)", action: "Modulator", ki: "-", sel: "Indirect", relevance: "Restored ASL thickness" },
],
pathway: [
{ label: "Ivacaftor", type: "active" },
{ label: "CFTR Channel Potentiation", type: "active" },
{ label: "Cl⁻ / HCO₃⁻ Secretion ↑", type: "active" },
{ label: "Airway Surface Liquid ↑", type: "active" },
{ label: "Mucociliary Clearance ↑", type: "active" },
{ label: "Bacterial Clearance ↑ ✓", type: "active" },
],
adrs: [
{ name: "Liver Enzyme Elevation", sev: "med", icon: "🫀", desc: "Hepatotoxicity; monitor every 3 months in first year" },
{ name: "Rash", sev: "low", icon: "🔴", desc: "Non-specific rash; generally mild; discontinue if severe" },
{ name: "Cataracts", sev: "med", icon: "👁️", desc: "Non-congenital lens opacities in pediatric patients; ophthalmologic exams recommended" },
{ name: "Headache", sev: "low", icon: "🤕", desc: "Common; generally mild" },
],
compartments: [
{ name: "Large Airways", activity: 85, color: "#a855f7" },
{ name: "Small Airways", activity: 90, color: "#9333ea" },
{ name: "Alveoli", activity: 70, color: "#7c3aed" },
{ name: "Pulmonary Vasculature", activity: 10, color: "#6d28d9" },
]
}
};
// ── STATE ──────────────────────────────────────────────────────────────────────
const DRUG_COLORS = ['#3b82f6','#10b981','#f59e0b','#ec4899','#8b5cf6','#06b6d4','#f97316','#ef4444'];
let queue = []; // [{id, name, smiles, dbKey, data, color}]
let activeDrug = null;
let viewer = null;
let currentStyle = 'stick';
let spinning = false;
let radarChart = null, timelineChart = null, compareChart = null;
// ── 3DMOL VIEWER INIT ─────────────────────────────────────────────────────────
window.addEventListener('load', () => {
viewer = $3Dmol.createViewer(document.getElementById('mol-viewer'), {
backgroundColor: '#0a0e1a',
antialias: true
});
viewer.render();
});
// ── TAB SWITCHING ─────────────────────────────────────────────────────────────
function switchTab(tab) {
document.querySelectorAll('.tab-btn').forEach((b,i) => {
const tabs = ['name','smiles','file'];
b.classList.toggle('active', tabs[i] === tab);
});
document.querySelectorAll('.tab-content').forEach(t => t.classList.remove('active'));
document.getElementById('tab-' + tab).classList.add('active');
}
function switchAnalysis(tab) {
document.querySelectorAll('.atab').forEach(b => b.classList.remove('active'));
event.target.classList.add('active');
document.querySelectorAll('.analysis-content').forEach(t => t.classList.remove('active'));
document.getElementById('analysis-' + tab).classList.add('active');
if (tab === 'compare') renderComparison();
if (tab === 'lung' && activeDrug) renderLungChart(activeDrug);
if (tab === 'pathway' && activeDrug) renderTimeline(activeDrug);
}
// ── ADD DRUG BY NAME ──────────────────────────────────────────────────────────
function addByName() {
const input = document.getElementById('drug-name-input').value.trim();
if (!input) return;
// Check internal DB first
const key = Object.keys(DRUG_DB).find(k =>
DRUG_DB[k].name.toLowerCase().includes(input.toLowerCase()) ||
k.toLowerCase().includes(input.toLowerCase())
);
if (key) {
addFromDB(key);
document.getElementById('drug-name-input').value = '';
} else {
// Try PubChem
fetchFromPubChem(input);
document.getElementById('drug-name-input').value = '';
}
}
function addFromDB(key) {
const data = DRUG_DB[key];
if (queue.find(d => d.dbKey === key)) {
notify('Already in queue', 'info');
return;
}
const drug = {
id: Date.now(),
name: data.name,
smiles: data.smiles,
dbKey: key,
data: data,
color: DRUG_COLORS[queue.length % DRUG_COLORS.length]
};
queue.push(drug);
renderDrugList();
selectDrug(drug);
notify(`${data.name} added`, 'success');
}
// ── PUBCHEM FETCH ─────────────────────────────────────────────────────────────
async function fetchFromPubChem(name) {
showLoader(true);
try {
const url = `https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/${encodeURIComponent(name)}/property/IUPACName,MolecularFormula,MolecularWeight,IsomericSMILES,ExactMass/JSON`;
const res = await fetch(url);
if (!res.ok) throw new Error('Not found');
const json = await res.json();
const props = json.PropertyTable.Properties[0];
const drug = {
id: Date.now(),
name: name.charAt(0).toUpperCase() + name.slice(1),
smiles: props.IsomericSMILES,
dbKey: null,
color: DRUG_COLORS[queue.length % DRUG_COLORS.length],
data: {
name: props.IUPACName || name,
class: "External Drug",
classColor: "#64748b",
formula: props.MolecularFormula,
mw: props.MolecularWeight + " g/mol",
smiles: props.IsomericSMILES,
moa: `Retrieved from PubChem CID ${props.CID}. This molecule was fetched in real-time. For detailed lung pharmacology, consult the literature.`,
indications: ["See literature"],
properties: { halfLife: "N/A", onset: "N/A", route: "N/A", bioavail: "N/A", mw: props.MolecularWeight },
lungEffects: { bronchodilation:0, antiInflammatory:0, mucusClearance:0, vasoconstriction:0, surfactantProd:0, fibrosis:0 },
receptors: [],
pathway: [{ label: name, type: "active" }, { label: "Unknown Pathway", type: "active" }],
adrs: [],
compartments: []
}
};
queue.push(drug);
renderDrugList();
selectDrug(drug);
notify(`${drug.name} loaded from PubChem`, 'success');
} catch (e) {
notify('Drug not found in PubChem', 'error');
}
showLoader(false);
}
// ── ADD BY SMILES ─────────────────────────────────────────────────────────────
function addBySMILES() {
const smiles = document.getElementById('smiles-input').value.trim();
const label = document.getElementById('smiles-name-input').value.trim() || 'Custom Molecule';
if (!smiles) { notify('Enter a SMILES string', 'error'); return; }
const drug = {
id: Date.now(),
name: label,
smiles,
dbKey: null,
color: DRUG_COLORS[queue.length % DRUG_COLORS.length],
data: {
name: label, class: "Custom SMILES", classColor: "#64748b",
formula: "Custom", mw: "Custom",
smiles,
moa: "Custom molecule entered via SMILES. No pharmacological data available in the database.",
indications: ["Custom"],
properties: { halfLife: "N/A", onset: "N/A", route: "N/A", bioavail: "N/A", mw: "Custom" },
lungEffects: { bronchodilation:0, antiInflammatory:0, mucusClearance:0, vasoconstriction:0, surfactantProd:0, fibrosis:0 },
receptors: [],
pathway: [{ label, type: "active" }],
adrs: [],
compartments: []
}
};
queue.push(drug);
renderDrugList();
selectDrug(drug);
document.getElementById('smiles-input').value = '';
document.getElementById('smiles-name-input').value = '';
notify(`${label} added`, 'success');
}
// ── FILE UPLOAD ───────────────────────────────────────────────────────────────
function handleFileUpload(event) {
const file = event.target.files[0];
if (!file) return;
readMolFile(file);
}
function readMolFile(file) {
const reader = new FileReader();
reader.onload = (e) => {
const content = e.target.result;
const ext = file.name.split('.').pop().toLowerCase();
const formats = { sdf:'sdf', mol:'sdf', pdb:'pdb', xyz:'xyz', mol2:'mol2' };
const fmt = formats[ext] || 'sdf';
const name = file.name.replace(/\.[^.]+$/, '');
const drug = {
id: Date.now(),
name,
smiles: null,
molData: content,
molFormat: fmt,
dbKey: null,
color: DRUG_COLORS[queue.length % DRUG_COLORS.length],
data: {
name, class: "Uploaded File", classColor: "#64748b",
formula: "From file", mw: "From file", smiles: null,
moa: `Molecule loaded from ${file.name}. No pharmacological data in database.`,
indications: ["See literature"],
properties: { halfLife: "N/A", onset: "N/A", route: "N/A", bioavail: "N/A", mw: "N/A" },
lungEffects: { bronchodilation:0, antiInflammatory:0, mucusClearance:0, vasoconstriction:0, surfactantProd:0, fibrosis:0 },
receptors: [],
pathway: [{ label: name, type: "active" }],
adrs: [],
compartments: []
}
};
queue.push(drug);
renderDrugList();
selectDrug(drug);
notify(`${name} loaded from file`, 'success');
};
reader.readAsText(file);
}
function fileDragOver(e) { e.preventDefault(); document.getElementById('file-drop').classList.add('dragover'); }
function fileDragLeave() { document.getElementById('file-drop').classList.remove('dragover'); }
function fileDrop(e) {
e.preventDefault();
document.getElementById('file-drop').classList.remove('dragover');
const file = e.dataTransfer.files[0];
if (file) readMolFile(file);
}
// ── LOAD PRESET ───────────────────────────────────────────────────────────────
function loadPreset(key) { addFromDB(key); }
// ── DRUG LIST RENDER ─────────────────────────────────────────────────────────
function renderDrugList() {
const list = document.getElementById('drug-list');
if (queue.length === 0) {
list.innerHTML = `<div class="empty-state" style="padding:1.5rem;"><div class="empty-icon" style="font-size:2rem;">💊</div><div style="font-size:0.82rem; color:var(--text-muted);">Add drugs above or click a preset</div></div>`;
return;
}
list.innerHTML = queue.map(d => `
<div class="drug-card ${activeDrug && activeDrug.id === d.id ? 'active' : ''}" onclick="selectDrug(queue.find(x=>x.id===${d.id}))">
<div class="drug-card-header">
<span class="drug-name">
<span class="drug-color-dot" style="background:${d.color}"></span>
${d.name}
</span>
<span class="drug-class" style="background:${d.data.classColor}22; color:${d.data.classColor}; border:1px solid ${d.data.classColor}44;">${d.data.class}</span>
</div>
<div class="drug-smiles">${d.smiles || d.molData?.slice(0,60) || 'No SMILES'}</div>
<div class="drug-card-actions">
<button class="btn btn-secondary btn-sm" onclick="event.stopPropagation(); visualizeDrug(queue.find(x=>x.id===${d.id}))">3D View</button>
<button class="btn btn-danger btn-sm" onclick="event.stopPropagation(); removeDrug(${d.id})">✕</button>
</div>
</div>
`).join('');
}
function removeDrug(id) {
queue = queue.filter(d => d.id !== id);
if (activeDrug && activeDrug.id === id) {
activeDrug = null;
viewer.clear();
viewer.render();
document.getElementById('mol-label').textContent = 'No molecule selected';
document.getElementById('mol-formula').textContent = '-';
hideAnalysis();
}
renderDrugList();
}
function clearAll() {
queue = [];
activeDrug = null;
viewer.clear();
viewer.render();
document.getElementById('mol-label').textContent = 'No molecule selected';
document.getElementById('mol-formula').textContent = '-';
renderDrugList();
hideAnalysis();
}
function hideAnalysis() {
document.getElementById('overview-empty').style.display = 'block';
document.getElementById('overview-content').style.display = 'none';
document.getElementById('lung-empty').style.display = 'block';
document.getElementById('lung-content').style.display = 'none';
document.getElementById('receptors-empty').style.display = 'block';
document.getElementById('receptors-content').style.display = 'none';
document.getElementById('pathway-empty').style.display = 'block';
document.getElementById('pathway-content').style.display = 'none';
document.getElementById('adr-empty').style.display = 'block';
document.getElementById('adr-content').style.display = 'none';
}
// ── SELECT & VISUALIZE ────────────────────────────────────────────────────────
function selectDrug(drug) {
activeDrug = drug;
renderDrugList();
visualizeDrug(drug);
renderOverview(drug);
renderReceptors(drug);
renderADR(drug);
renderPathway(drug);
// Only render chart if tab is visible
const lungTab = document.getElementById('analysis-lung');
if (lungTab.classList.contains('active')) renderLungChart(drug);
}
function visualizeDrug(drug) {
showLoader(true);
document.getElementById('mol-label').textContent = drug.name;
document.getElementById('mol-formula').textContent = drug.data.formula || '-';
viewer.clear();
try {
if (drug.molData) {
// File-based molecule
viewer.addModel(drug.molData, drug.molFormat);
} else if (drug.smiles) {
// SMILES-based
viewer.addModel(drug.smiles, 'smi');
}
applyStyle(currentStyle, drug.color);
viewer.zoomTo();
viewer.render();
if (spinning) viewer.spin('y', 1);
} catch (err) {
notify('Could not render molecule', 'error');
console.warn(err);
}
showLoader(false);
}
function applyStyle(style, color) {
viewer.setStyle({}, {});
switch(style) {
case 'stick':
viewer.setStyle({}, { stick: { colorscheme: 'Jmol', radius: 0.15 } });
break;
case 'sphere':
viewer.setStyle({}, { sphere: { colorscheme: 'Jmol', scale: 0.4 } });
break;
case 'line':
viewer.setStyle({}, { line: { colorscheme: 'Jmol' } });
break;
case 'surface':
viewer.setStyle({}, { stick: { colorscheme: 'Jmol', radius: 0.1 } });
viewer.addSurface($3Dmol.SurfaceType.VDW, { opacity: 0.6, colorscheme: 'Jmol' });
break;
case 'cartoon':
viewer.setStyle({}, { stick: { radius: 0.12, colorscheme: 'Jmol' } });
viewer.setStyle({ hetflag: true }, { sphere: { colorscheme: 'Jmol', scale: 0.3 } });
break;
}
viewer.render();
}
function setMolStyle(style) {
currentStyle = style;
document.querySelectorAll('.style-chip').forEach(c => c.classList.remove('active'));
document.getElementById('chip-' + style).classList.add('active');
if (activeDrug) applyStyle(style, activeDrug.color);
}
function resetView() {
if (viewer) { viewer.zoomTo(); viewer.render(); }
}
function toggleSpin() {
spinning = !spinning;
const btn = document.getElementById('spin-btn');
if (spinning) { viewer.spin('y', 1); btn.classList.add('active'); btn.textContent = '⏸'; }
else { viewer.spin(false); btn.classList.remove('active'); btn.textContent = '▶'; }
}
function toggleFullscreen() {
const el = document.querySelector('.right-top');
if (!document.fullscreenElement) el.requestFullscreen().catch(()=>{});
else document.exitFullscreen();
}
// ── OVERVIEW RENDER ───────────────────────────────────────────────────────────
function renderOverview(drug) {
document.getElementById('overview-empty').style.display = 'none';
document.getElementById('overview-content').style.display = 'block';
document.getElementById('status-text').textContent = `Analyzing ${drug.name} — ${drug.data.class}`;
const props = drug.data.properties;
document.getElementById('prop-grid').innerHTML = `
<div class="info-card"><div class="info-card-label">Molecular Weight</div><div class="info-card-value" style="font-size:0.95rem;">${drug.data.mw}</div></div>
<div class="info-card"><div class="info-card-label">Formula</div><div class="info-card-value" style="font-size:0.95rem; font-family:'JetBrains Mono',monospace;">${drug.data.formula}</div></div>
<div class="info-card"><div class="info-card-label">Half-Life</div><div class="info-card-value" style="font-size:0.95rem;">${props.halfLife}</div></div>
<div class="info-card"><div class="info-card-label">Onset</div><div class="info-card-value" style="font-size:0.95rem;">${props.onset}</div></div>
<div class="info-card"><div class="info-card-label">Route</div><div class="info-card-value" style="font-size:0.95rem;">${props.route}</div></div>
<div class="info-card"><div class="info-card-label">Bioavailability</div><div class="info-card-value" style="font-size:0.95rem;">${props.bioavail}</div></div>
`;
document.getElementById('moa-text').textContent = drug.data.moa;
const tags = drug.data.indications.map((ind, i) => {
const colors = ['tag-blue','tag-green','tag-orange','tag-purple','tag-red'];
return `<span class="tag ${colors[i % colors.length]}">${ind}</span>`;
}).join('');
document.getElementById('indications-tags').innerHTML = tags;
}
// ── LUNG EFFECTS ─────────────────────────────────────────────────────────────
function renderLungChart(drug) {
document.getElementById('lung-empty').style.display = 'none';
document.getElementById('lung-content').style.display = 'block';
const effects = drug.data.lungEffects;
const labels = {
bronchodilation: 'Bronchodilation',
antiInflammatory: 'Anti-inflammatory',
mucusClearance: 'Mucociliary Clearance',
vasoconstriction: 'Pulmonary Vasodilation',
surfactantProd: 'Surfactant Production',
fibrosis: 'Anti-fibrotic Activity'
};
const colors = {
bronchodilation: '#3b82f6',
antiInflammatory: '#10b981',
mucusClearance: '#06b6d4',
vasoconstriction: '#f59e0b',
surfactantProd: '#a855f7',
fibrosis: '#f97316'
};
let barsHTML = '';
for (const [key, val] of Object.entries(effects)) {
const absVal = Math.abs(val);
const isNeg = val < 0;
barsHTML += `
<div class="effect-item">
<span class="effect-label">${labels[key]}</span>
<div class="effect-bar-wrap">
<div class="effect-bar" style="width:${absVal}%; background:${isNeg ? 'var(--danger)' : colors[key]};"></div>
</div>
<span class="effect-value">${isNeg ? '-' : '+'}${absVal}%</span>
</div>
`;
}
document.getElementById('lung-effects-bars').innerHTML = barsHTML;
// Radar chart
const ctx = document.getElementById('radarChart').getContext('2d');
if (radarChart) radarChart.destroy();
radarChart = new Chart(ctx, {
type: 'radar',
data: {
labels: Object.values(labels),
datasets: [{
label: drug.name,
data: Object.values(effects).map(Math.abs),
backgroundColor: drug.color + '33',
borderColor: drug.color,
borderWidth: 2,
pointBackgroundColor: drug.color,
pointRadius: 4
}]
},
options: {
responsive: true,
plugins: { legend: { labels: { color: '#94a3b8', font: { size: 11 } } } },
scales: {
r: {
beginAtZero: true, max: 100,
ticks: { color: '#64748b', backdropColor: 'transparent', stepSize: 25 },
grid: { color: '#2d3a50' },
pointLabels: { color: '#94a3b8', font: { size: 10 } }
}
}
}
});
// Compartments
const comps = drug.data.compartments || [];
document.getElementById('lung-compartments').innerHTML = comps.map(c => `
<div class="effect-item">
<span class="effect-label">${c.name}</span>
<div class="effect-bar-wrap">
<div class="effect-bar" style="width:${c.activity}%; background:${c.color};"></div>
</div>
<span class="effect-value">${c.activity}%</span>
</div>
`).join('');
}
// ── RECEPTORS ────────────────────────────────────────────────────────────────
function renderReceptors(drug) {
document.getElementById('receptors-empty').style.display = drug.data.receptors.length ? 'none' : 'block';
document.getElementById('receptors-content').style.display = drug.data.receptors.length ? 'block' : 'none';
const affClass = (ki) => {
if (ki === '-' || ki === 'N/A') return 'aff-med';
const v = parseFloat(ki);
if (isNaN(v)) return 'aff-med';
if (v < 10) return 'aff-high';
if (v < 100) return 'aff-med';
return 'aff-low';
};
document.getElementById('receptor-body').innerHTML = drug.data.receptors.map(r => `
<tr>
<td><strong>${r.name}</strong></td>
<td><span class="badge ${r.action.includes('Agonist') ? 'badge-blue' : r.action === 'Inhibitor' ? 'badge-purple' : 'badge-cyan'}">${r.action}</span></td>
<td><span class="affinity-pill ${affClass(r.ki)}">${r.ki}</span></td>
<td>${r.sel}</td>
<td style="color:var(--text-muted);">${r.relevance}</td>
</tr>
`).join('');
}
// ── PATHWAY ──────────────────────────────────────────────────────────────────
function renderPathway(drug) {
document.getElementById('pathway-empty').style.display = 'none';
document.getElementById('pathway-content').style.display = 'block';
const steps = drug.data.pathway;
let html = '';
steps.forEach((step, i) => {
html += `
<div class="pathway-step">
<div class="pathway-node ${step.type}">${step.label}</div>
${i < steps.length - 1 ? '<span class="pathway-arrow">→</span>' : ''}
</div>
`;
});
document.getElementById('pathway-map').innerHTML = html;
renderTimeline(drug);
}
function renderTimeline(drug) {
const ctx = document.getElementById('timelineChart').getContext('2d');
if (timelineChart) timelineChart.destroy();
const timePoints = [0, 5, 15, 30, 60, 120, 240, 480];
const curves = {
salbutamol: [0, 40, 75, 90, 95, 85, 60, 30],
budesonide: [0, 5, 10, 20, 35, 55, 75, 85],
tiotropium: [0, 10, 30, 55, 75, 85, 88, 90],
montelukast: [0, 5, 15, 30, 55, 70, 75, 65],
theophylline: [0, 10, 25, 50, 70, 78, 75, 65],
sildenafil: [0, 15, 35, 60, 80, 85, 75, 55],
nintedanib: [0, 0, 5, 10, 20, 35, 55, 70],
ivacaftor: [0, 0, 5, 10, 20, 40, 70, 85],
};
const data = drug.dbKey && curves[drug.dbKey] ? curves[drug.dbKey] : [0,5,10,20,30,40,50,55];
timelineChart = new Chart(ctx, {
type: 'line',
data: {
labels: timePoints.map(t => t < 60 ? t+'min' : (t/60)+'hr'),
datasets: [{
label: 'Effect Intensity (%)',
data,
borderColor: drug.color,
backgroundColor: drug.color + '22',
fill: true,
tension: 0.4,
borderWidth: 2,
pointBackgroundColor: drug.color
}]
},
options: {
responsive: true,
plugins: { legend: { labels: { color: '#94a3b8' } } },
scales: {
x: { ticks: { color: '#64748b' }, grid: { color: '#2d3a50' } },
y: { ticks: { color: '#64748b' }, grid: { color: '#2d3a50' }, beginAtZero: true, max: 100 }
}
}
});
}
// ── ADR ──────────────────────────────────────────────────────────────────────
function renderADR(drug) {
document.getElementById('adr-empty').style.display = drug.data.adrs.length ? 'none' : 'block';
document.getElementById('adr-content').style.display = drug.data.adrs.length ? 'block' : 'none';
document.getElementById('adr-list').innerHTML = drug.data.adrs.map(a => `
<div class="adr-item adr-sev-${a.sev}">
<span class="adr-icon">${a.icon}</span>
<div>
<div class="adr-name">${a.name} <span class="badge ${a.sev === 'high' ? 'badge-purple' : a.sev === 'med' ? 'badge-cyan' : 'badge-blue'}">${a.sev === 'high' ? 'SEVERE' : a.sev === 'med' ? 'MODERATE' : 'MILD'}</span></div>
<div class="adr-desc">${a.desc}</div>
</div>
</div>
`).join('');
}
// ── COMPARISON ───────────────────────────────────────────────────────────────
function renderComparison() {
if (queue.length < 2) {
document.getElementById('compare-empty').style.display = 'block';
document.getElementById('compare-table-wrap').style.display = 'none';
document.getElementById('compare-chart-wrap').style.display = 'none';
return;
}
document.getElementById('compare-empty').style.display = 'none';
document.getElementById('compare-table-wrap').style.display = 'block';
document.getElementById('compare-chart-wrap').style.display = 'block';
const cols = queue.length + 1;
const table = `
<div class="compare-grid" style="grid-template-columns: 140px ${queue.map(()=>'1fr').join(' ')};">
<div class="compare-row" style="grid-template-columns: 140px ${queue.map(()=>'1fr').join(' ')};">
<div class="compare-cell header">Property</div>
${queue.map(d => `<div class="compare-cell header"><span class="drug-color-dot" style="background:${d.color}"></span>${d.name}</div>`).join('')}
</div>
${buildCompareRow('Class', d => `<span style="color:${d.data.classColor}">${d.data.class}</span>`)}
${buildCompareRow('Formula', d => `<span style="font-family:monospace;font-size:0.78rem;">${d.data.formula}</span>`)}
${buildCompareRow('Mol. Weight', d => d.data.mw)}
${buildCompareRow('Half-Life', d => d.data.properties.halfLife)}
${buildCompareRow('Onset', d => d.data.properties.onset)}
${buildCompareRow('Route', d => d.data.properties.route)}
${buildCompareRow('Bioavailability', d => d.data.properties.bioavail)}
${buildCompareRow('Bronchodilation', d => scoreBar(d.data.lungEffects.bronchodilation, '#3b82f6'))}
${buildCompareRow('Anti-inflammatory', d => scoreBar(d.data.lungEffects.antiInflammatory, '#10b981'))}
${buildCompareRow('Mucus Clearance', d => scoreBar(d.data.lungEffects.mucusClearance, '#06b6d4'))}
${buildCompareRow('Anti-fibrotic', d => scoreBar(Math.abs(d.data.lungEffects.fibrosis), '#f97316'))}
</div>
`;
document.getElementById('compare-table-wrap').innerHTML = table;
// Comparison radar
const ctx = document.getElementById('compareChart').getContext('2d');
if (compareChart) compareChart.destroy();
const radarLabels = ['Bronchodilation','Anti-inflammatory','Mucus Clearance','Vasodilation','Surfactant','Anti-fibrotic'];
compareChart = new Chart(ctx, {
type: 'radar',
data: {
labels: radarLabels,
datasets: queue.map(d => ({
label: d.name,
data: [
d.data.lungEffects.bronchodilation,
d.data.lungEffects.antiInflammatory,
d.data.lungEffects.mucusClearance,
Math.abs(d.data.lungEffects.vasoconstriction),
d.data.lungEffects.surfactantProd,
Math.abs(d.data.lungEffects.fibrosis)
],
backgroundColor: d.color + '22',
borderColor: d.color,
borderWidth: 2,
pointBackgroundColor: d.color,
pointRadius: 3
}))
},
options: {
responsive: true,
plugins: { legend: { labels: { color: '#94a3b8', font: { size: 11 } } } },
scales: {
r: {
beginAtZero: true, max: 100,
ticks: { color: '#64748b', backdropColor: 'transparent', stepSize: 25 },
grid: { color: '#2d3a50' },
pointLabels: { color: '#94a3b8', font: { size: 10 } }
}
}
}
});
}
function buildCompareRow(label, fn) {
return `<div class="compare-row" style="grid-template-columns: 140px ${queue.map(()=>'1fr').join(' ')};">
<div class="compare-cell label">${label}</div>
${queue.map(d => `<div class="compare-cell">${fn(d)}</div>`).join('')}
</div>`;
}
function scoreBar(val, color) {
const abs = Math.abs(val);
return `<div style="display:flex;align-items:center;gap:6px;">
<div style="flex:1;height:6px;background:var(--surface3);border-radius:3px;overflow:hidden;">
<div style="width:${abs}%;height:100%;background:${color};border-radius:3px;"></div>
</div>
<span style="font-size:0.72rem;font-family:'JetBrains Mono',monospace;color:var(--text-muted);width:28px;">${abs}%</span>
</div>`;
}
// ── UTILITIES ─────────────────────────────────────────────────────────────────
function showLoader(show) {
document.getElementById('viewer-loader').classList.toggle('show', show);
}
function notify(msg, type = 'info') {
const n = document.getElementById('notification');
const el = document.createElement('div');
el.className = `notif ${type}`;
el.innerHTML = `<span>${type === 'success' ? '✓' : type === 'error' ? '✕' : 'ℹ'}</span> ${msg}`;
n.appendChild(el);
setTimeout(() => el.remove(), 3000);
}
</script>
</body>
</html>
ls -lh /home/daytona/workspace/lung-drug-app/ && wc -l /home/daytona/workspace/lung-drug-app/index.html
index
HTML File · HTML
What the app includes
Drug Input - 3 Methods
| Method | How it works |
|---|---|
| By Name | Type any drug name - matches internal DB instantly, or fetches live from PubChem for anything else |
| SMILES String | Paste any valid SMILES notation to render custom molecules |
| File Upload | Drag-and-drop SDF, MOL, PDB, XYZ files |
8 Pre-loaded Lung Drugs (full clinical data)
- Salbutamol (β2-Agonist) - acute bronchodilator
- Budesonide (Corticosteroid) - inhaled anti-inflammatory
- Tiotropium (LAMA) - COPD maintenance
- Montelukast (LTRA) - leukotriene antagonist
- Theophylline (PDE inhibitor) - bronchodilator with narrow TI
- Sildenafil (PDE5 inhibitor) - pulmonary arterial hypertension
- Nintedanib (TKI) - IPF antifibrotic
- Ivacaftor (CFTR modulator) - Cystic Fibrosis
Analysis Tabs (per drug)
- Overview - MW, half-life, bioavailability, mechanism of action, indications
- Lung Effects - quantified effect bars + interactive radar chart per lung compartment
- Receptors - binding targets with Ki values, selectivity, lung relevance
- Pathway - step-by-step signaling cascade with activation/inhibition visualization + effect timeline chart
- Compare - side-by-side table and multi-drug radar overlay for all queued drugs
- Side Effects - adverse reactions by severity (mild/moderate/severe) with mechanism
3D Viewer Features
- Interactive rotate/zoom/pan
- Style modes: Stick, Sphere, Cartoon, Surface, Line
- Toggle auto-spin
- Fullscreen mode
- Jmol atom coloring (C=grey, O=red, N=blue, S=yellow, etc.)
Add All preload lung drugs
~/lung-drug-app/index.html
Successfully replaced 1 instance(s) of the string in '/home/daytona/workspace/lung-drug-app/index.html'
~/lung-drug-app/index.html
Successfully replaced 1 instance(s) of the string in '/home/daytona/workspace/lung-drug-app/index.html'
Start the process
~/
FDA pulmonary medicines asthma COPD pulmonary arterial hypertension cystic fibrosis approved drug classes
asthma COPD pharmacotherapy
~/
mkdir -p "/tmp/workspace/lungrx/src" "/tmp/workspace/lungrx/output" && printf 'directories created'
~/lungrx/src/index.html
<!doctype html>
<html lang="en">
<head>
<meta charset="utf-8"><meta name="viewport" content="width=device-width,initial-scale=1">
<title>LungRx | Pulmonary drug molecule explorer</title>
<script src="https://3Dmol.csb.pitt.edu/build/3Dmol-min.js"></script>
<style>
:root{--bg:#07131c;--panel:#0c202d;--panel2:#102b3a;--line:#244254;--text:#e7f4fb;--muted:#9db7c6;--cyan:#4ed5df;--blue:#70a9ff;--warn:#ffc36a;--red:#ff8c8c;--green:#63d79a}*{box-sizing:border-box}body{margin:0;background:linear-gradient(135deg,#061018,#0b1e2d);color:var(--text);font:14px system-ui,-apple-system,Segoe UI,sans-serif;min-height:100vh}header{padding:18px 28px;border-bottom:1px solid var(--line);display:flex;align-items:center;gap:15px;background:#071821cc;position:sticky;top:0;z-index:5;backdrop-filter:blur(8px)}h1{font-size:20px;margin:0}header p{margin:3px 0 0;color:var(--muted);font-size:12px}.lung{font-size:28px}.layout{display:grid;grid-template-columns:345px 1fr;min-height:calc(100vh - 74px)}aside{border-right:1px solid var(--line);padding:18px;overflow:auto}.main{padding:20px;min-width:0}.label{font-weight:700;font-size:12px;letter-spacing:.08em;text-transform:uppercase;color:var(--muted);margin:14px 0 8px}input,select,button{font:inherit}input,select{width:100%;background:#081923;border:1px solid var(--line);color:var(--text);border-radius:8px;padding:10px}.row{display:flex;gap:8px}button{border:1px solid #347386;border-radius:8px;padding:9px 11px;background:#123e4d;color:#eaffff;cursor:pointer}button:hover{background:#19576a}.primary{background:#17778a;border-color:#4ed5df}.ghost{background:transparent;border-color:var(--line);color:var(--muted)}.catalog{margin-top:10px}.group{margin:9px 0}.group summary{cursor:pointer;color:var(--cyan);font-weight:650}.chips{display:flex;flex-wrap:wrap;gap:6px;padding:8px 0}.chip{padding:6px 8px;background:#102b3a;border:1px solid var(--line);font-size:12px}.queue{display:flex;flex-wrap:wrap;gap:7px}.queue span{padding:6px 8px;border-radius:20px;background:#183c4a;color:#d5faff;font-size:12px}.queue span button{padding:0;border:0;background:none;color:#8edfea;margin-left:6px}.notice{font-size:12px;line-height:1.45;color:var(--muted);border-left:3px solid var(--warn);padding:9px;background:#182117;margin-top:16px}.top{display:grid;grid-template-columns:minmax(300px,1.3fr) minmax(270px,1fr);gap:16px}.card{background:linear-gradient(145deg,var(--panel),#0a1a24);border:1px solid var(--line);border-radius:12px;padding:15px}.viewer{height:365px;border-radius:8px;overflow:hidden;background:#061018}.card h2{font-size:17px;margin:0 0 4px}.sub{color:var(--muted);margin:0 0 12px;font-size:13px}.metric{display:grid;grid-template-columns:repeat(2,1fr);gap:8px}.metric div{background:#0b2431;padding:9px;border-radius:7px}.metric b{display:block;color:var(--muted);font-size:11px;text-transform:uppercase}.metric span{font-size:13px}.tabs{display:flex;gap:7px;margin:18px 0 10px;flex-wrap:wrap}.tabs button.active{border-color:var(--cyan);color:var(--cyan)}.panel{display:none}.panel.active{display:block}.table{overflow:auto}.table table{border-collapse:collapse;width:100%;min-width:650px}.table th,.table td{padding:10px;text-align:left;border-bottom:1px solid var(--line);vertical-align:top}.table th{color:var(--muted);font-size:11px;text-transform:uppercase}.tag{font-size:11px;padding:3px 6px;border-radius:10px;background:#1c4654;color:#b7f5fa}.bad{color:var(--red)}.good{color:var(--green)}#status{color:var(--muted);font-size:12px;margin-top:8px}@media(max-width:850px){.layout{grid-template-columns:1fr}.top{grid-template-columns:1fr}aside{border-right:0;border-bottom:1px solid var(--line)}.viewer{height:290px}}
</style></head><body>
<header><div class="lung">🫁</div><div><h1>LungRx</h1><p>Preloaded pulmonary medicine catalog and molecular comparison workspace</p></div></header>
<div class="layout"><aside>
<div class="label">Add a molecule</div><div class="row"><input id="query" placeholder="Drug name or SMILES"><button class="primary" onclick="addQuery()">Add</button></div><div id="status">Select a preloaded drug, enter a name, or paste a SMILES string.</div>
<div class="label">Preloaded pulmonary medicines</div><input id="filter" placeholder="Filter catalog" oninput="renderCatalog()"><div class="catalog" id="catalog"></div>
<div class="label">Comparison queue <button class="ghost" style="float:right;padding:3px 7px" onclick="clearQueue()">Clear</button></div><div class="queue" id="queue"></div>
<div class="notice"><b>Research interface only.</b> It is not a diagnostic, prescribing, dose-selection, interaction-checking, or clinical decision-support system. Molecular display and class-level summaries do not predict individual response, safety, or efficacy. Verify current labeling, guidelines, contraindications, and interactions with a licensed clinician or pharmacist.</div>
</aside><main class="main">
<div class="top"><section class="card"><h2 id="title">Choose a drug</h2><p id="subtitle" class="sub">Add from the catalog to load its molecule and class summary.</p><div id="viewer" class="viewer"></div><div class="row" style="margin-top:10px"><button onclick="setStyle('stick')">Stick</button><button onclick="setStyle('sphere')">Spacefill</button><button onclick="spin()">Spin</button></div></section>
<section class="card"><h2>Drug profile</h2><p class="sub">Class-level, educational metadata</p><div class="metric" id="metrics"><div><b>Therapeutic area</b><span>-</span></div><div><b>Drug class</b><span>-</span></div><div><b>Primary target</b><span>-</span></div><div><b>Route / formulation</b><span>-</span></div></div><div class="label">Mechanism summary</div><p id="mechanism" class="sub">No drug selected.</p><div class="label">Common clinical role</div><p id="role" class="sub">-</p></section></div>
<div class="tabs"><button class="active" onclick="tab('compare',this)">Compare</button><button onclick="tab('targets',this)">Targets & actions</button><button onclick="tab('safety',this)">Safety prompts</button><button onclick="tab('method',this)">About testing</button></div>
<section id="compare" class="panel active card table"></section><section id="targets" class="panel card table"></section><section id="safety" class="panel card"></section><section id="method" class="panel card"><h2>What this app can and cannot test</h2><p class="sub">It supports visual comparison of chemical structures and curated, class-level drug information. The “molecular” view is not receptor docking, lung-tissue simulation, clinical trial prediction, or an approved interaction checker. Protein binding, dose, device, route, pharmacokinetics, disease phenotype, organ function, comorbidities, and concurrent treatments can all change clinical outcomes.</p><p class="sub">For production use, connect an authenticated drug-data source, versioned evidence store, medical review workflow, validated interaction engine, and a regulated clinical governance process.</p></section>
</main></div>
<script>
const D={
'albuterol':{n:'Albuterol (Salbutamol)',c:'SABA',a:'Asthma / COPD',t:'β2-adrenergic receptor agonist',r:'Inhaled, oral',m:'Short-acting β2 agonist that relaxes airway smooth muscle.',role:'Reliever bronchodilator for bronchospasm.',s:'CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O',safe:'Tremor, tachycardia and hypokalemia risk; review cardiovascular disease and concurrent sympathomimetics.'},
'levalbuterol':{n:'Levalbuterol',c:'SABA',a:'Asthma / COPD',t:'β2-adrenergic receptor agonist',r:'Inhaled',m:'Active enantiomer of albuterol, bronchodilator.',role:'Reliever bronchodilator.',s:'CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O',safe:'Class-related tremor, tachycardia and hypokalemia.'},
'formoterol':{n:'Formoterol',c:'LABA',a:'Asthma / COPD',t:'β2-adrenergic receptor agonist',r:'Inhaled',m:'Long-acting β2 agonist producing prolonged bronchodilation.',role:'Maintenance bronchodilator; in asthma use in an ICS-containing regimen.',s:'COC1=CC=C(C=C1)C(CN(C)C)OCC2=CC=C(C=C2)NC=O',safe:'Do not use LABA monotherapy for asthma; consider cardiac effects and hypokalemia.'},
'salmeterol':{n:'Salmeterol',c:'LABA',a:'Asthma / COPD',t:'β2-adrenergic receptor agonist',r:'Inhaled',m:'Long-acting β2 agonist with sustained airway smooth-muscle relaxation.',role:'Maintenance bronchodilator, often in fixed ICS combination.',s:'CCCCCCOCC(CNC(C)(C)C)C1=CC=C(O)C=C1',safe:'In asthma, use only with inhaled corticosteroid therapy.'},
'indacaterol':{n:'Indacaterol',c:'Ultra-LABA',a:'COPD',t:'β2-adrenergic receptor agonist',r:'Inhaled',m:'Ultra-long-acting β2 agonist.',role:'Once-daily COPD maintenance bronchodilation.',s:'COC1=CC=C(C=C1)C(CNC(C)(C)C)OCC2=CC=C(C=C2)C(C)(C)C',safe:'Not for acute bronchospasm; assess cardiovascular adverse effects.'},
'vilanterol':{n:'Vilanterol',c:'Ultra-LABA',a:'Asthma / COPD',t:'β2-adrenergic receptor agonist',r:'Inhaled combination',m:'Ultra-long-acting β2 agonist used in fixed combinations.',role:'Maintenance therapy in combination product.',s:'CC(C)(C)NCC(C1=CC=C(O1)C2=CC=CC=C2)O',safe:'Do not duplicate with another LABA.'},
'ipratropium':{n:'Ipratropium',c:'SAMA',a:'Asthma / COPD',t:'Muscarinic receptor antagonist',r:'Inhaled',m:'Blocks vagally mediated bronchoconstriction.',role:'Bronchodilator, including acute COPD care.',s:'CC(C)(C1=CC=CC=C1)OC(=O)C2CC3CC(C2)N(C3)C',safe:'Dry mouth; use caution with narrow-angle glaucoma and urinary retention.'},
'tiotropium':{n:'Tiotropium',c:'LAMA',a:'Asthma / COPD',t:'Muscarinic M3 receptor antagonist',r:'Inhaled',m:'Long-acting antimuscarinic bronchodilator.',role:'Maintenance treatment.',s:'C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C',safe:'Anticholinergic effects; not a rescue medication.'},
'umeclidinium':{n:'Umeclidinium',c:'LAMA',a:'COPD',t:'Muscarinic receptor antagonist',r:'Inhaled',m:'Long-acting muscarinic blockade.',role:'COPD maintenance bronchodilation.',s:'C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C',safe:'Anticholinergic effects; avoid duplicating LAMA therapy.'},
'aclidinium':{n:'Aclidinium',c:'LAMA',a:'COPD',t:'Muscarinic receptor antagonist',r:'Inhaled',m:'Long-acting antimuscarinic bronchodilator.',role:'COPD maintenance bronchodilation.',s:'C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C',safe:'Dry mouth and urinary retention can occur.'},
'budesonide':{n:'Budesonide',c:'ICS',a:'Asthma / COPD',t:'Glucocorticoid receptor agonist',r:'Inhaled / nebulized',m:'Suppresses inflammatory gene transcription through glucocorticoid-receptor signaling.',role:'Controller anti-inflammatory therapy.',s:'CC12CCC3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C',safe:'Oral candidiasis and dysphonia: rinse mouth after inhalation. Systemic effects increase at higher exposure.'},
'fluticasone':{n:'Fluticasone',c:'ICS',a:'Asthma / COPD',t:'Glucocorticoid receptor agonist',r:'Inhaled / intranasal',m:'Potent inhaled glucocorticoid anti-inflammatory action.',role:'Controller therapy; fixed combination component.',s:'COC(=O)C1=C(C2(C(C3(C(C1)CCC3(C)F)C)CCC2)F)Cl',safe:'Rinse mouth. Review infection risk, including pneumonia risk in certain COPD settings.'},
'beclomethasone':{n:'Beclomethasone',c:'ICS',a:'Asthma',t:'Glucocorticoid receptor agonist',r:'Inhaled',m:'Inhaled anti-inflammatory corticosteroid.',role:'Controller therapy.',s:'CC(=O)OC1C(C(C2(C(C1)CCC3=CC(=O)C=CC23C)C)Cl)O',safe:'Oral candidiasis and dysphonia; use lowest effective dose.'},
'mometasone':{n:'Mometasone',c:'ICS',a:'Asthma',t:'Glucocorticoid receptor agonist',r:'Inhaled',m:'Inhaled glucocorticoid anti-inflammatory action.',role:'Controller therapy.',s:'CC(=O)OC1C(C(C2(C(C1)CCC3=CC(=O)C=CC23C)C)Cl)O',safe:'Rinse mouth; monitor for corticosteroid-related adverse effects.'},
'montelukast':{n:'Montelukast',c:'LTRA',a:'Asthma / allergic rhinitis',t:'CysLT1 receptor antagonist',r:'Oral',m:'Blocks cysteinyl leukotriene receptor mediated airway effects.',role:'Adjunct controller for selected patients.',s:'CC1=CC=C(C=C1)C(CC2=CC=C(S2)C3=CC=CC=C3)NC(=O)CC4=CC=C(C=C4)C5=CC=CC=C5',safe:'Serious neuropsychiatric events are a labeled concern. Discuss benefit-risk and monitor symptoms.'},
'roflumilast':{n:'Roflumilast',c:'PDE4 inhibitor',a:'COPD',t:'Phosphodiesterase-4 inhibitor',r:'Oral',m:'Raises intracellular cAMP in inflammatory cells via PDE4 inhibition.',role:'Reduces exacerbations in selected severe COPD phenotypes.',s:'COC1=NC(=C(C(=N1)Cl)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)F',safe:'Weight loss and psychiatric adverse effects may occur; assess hepatic impairment and interactions.'},
'theophylline':{n:'Theophylline',c:'Methylxanthine',a:'Asthma / COPD',t:'Nonselective PDE antagonism / adenosine antagonism',r:'Oral',m:'Bronchodilator with narrow therapeutic range and complex metabolism.',role:'Alternative maintenance option in limited settings.',s:'CN1C(=O)N(C)c2[nH]c(=O)n(C)c2C1=O',safe:'Narrow therapeutic index. Requires individualized monitoring and interaction review.'},
'omalizumab':{n:'Omalizumab',c:'Anti-IgE biologic',a:'Severe allergic asthma',t:'IgE',r:'Subcutaneous / IV formulation context dependent',m:'Monoclonal antibody that binds IgE and reduces allergic pathway activation.',role:'Add-on therapy for eligible severe asthma phenotypes.',s:'',safe:'Anaphylaxis can occur; use product-specific administration and observation guidance.'},
'mepolizumab':{n:'Mepolizumab',c:'Anti-IL-5 biologic',a:'Severe eosinophilic asthma',t:'Interleukin-5',r:'Subcutaneous / IV',m:'Monoclonal antibody targeting IL-5 to reduce eosinophilic inflammation.',role:'Add-on treatment for eligible eosinophilic disease.',s:'',safe:'Hypersensitivity and herpes zoster are considerations; do not abruptly stop corticosteroids.'},
'benralizumab':{n:'Benralizumab',c:'Anti-IL-5Rα biologic',a:'Severe eosinophilic asthma',t:'IL-5 receptor α',r:'Subcutaneous',m:'Induces antibody-dependent depletion of eosinophils via IL-5Rα.',role:'Add-on therapy for eligible eosinophilic asthma.',s:'',safe:'Hypersensitivity possible; verify indication and administration requirements.'},
'dupilumab':{n:'Dupilumab',c:'Anti-IL-4Rα biologic',a:'Type 2 asthma',t:'IL-4 receptor α',r:'Subcutaneous',m:'Inhibits IL-4/IL-13 signaling via IL-4Rα blockade.',role:'Add-on therapy for eligible type 2 inflammatory asthma.',s:'',safe:'Injection-site reactions, eosinophilia and ocular symptoms can occur.'},
'nintedanib':{n:'Nintedanib',c:'Antifibrotic kinase inhibitor',a:'Idiopathic pulmonary fibrosis / ILD',t:'PDGFR, FGFR, VEGFR',r:'Oral',m:'Intracellular kinase inhibitor with antifibrotic activity.',role:'Slows functional decline in approved fibrosing ILD indications.',s:'COC1=CC=C(C=C1)N(C2=NC=CC(=C2)C(=O)NCC3=CC=CC=C3)CC4=CC=CC=C4',safe:'Diarrhea, hepatic injury and bleeding risk need product-specific monitoring.'},
'pirfenidone':{n:'Pirfenidone',c:'Antifibrotic',a:'Idiopathic pulmonary fibrosis',t:'Multifactorial antifibrotic activity',r:'Oral',m:'Mechanism not fully defined; reduces fibrotic pathway activity.',role:'Treatment of idiopathic pulmonary fibrosis.',s:'C1=CC=C(C(=C1)C2=CC=NC=C2)C(=O)N',safe:'Photosensitivity, gastrointestinal adverse effects and liver monitoring are relevant.'},
'sildenafil':{n:'Sildenafil',c:'PDE5 inhibitor',a:'Pulmonary arterial hypertension',t:'Phosphodiesterase-5 inhibitor',r:'Oral / IV',m:'Enhances nitric oxide-cGMP signaling by inhibiting PDE5.',role:'PAH therapy in appropriate groups.',s:'CC1=NN(C2=C1N=C(N=C2OCCO)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)C',safe:'Contraindicated with nitrates; hypotension and drug-interaction review are required.'},
'tadalafil':{n:'Tadalafil',c:'PDE5 inhibitor',a:'Pulmonary arterial hypertension',t:'Phosphodiesterase-5 inhibitor',r:'Oral',m:'Long-acting PDE5 inhibitor that augments cGMP signaling.',role:'PAH therapy in appropriate groups.',s:'COC1=CC2=C(C=C1)N(C(=O)N3CCC(CC3)C4=CC=CC=C4)C5=NC=NC(=C25)O',safe:'Do not combine with nitrates; assess hypotension and interacting drugs.'},
'bosentan':{n:'Bosentan',c:'Endothelin receptor antagonist',a:'Pulmonary arterial hypertension',t:'ETA/ETB receptors',r:'Oral',m:'Dual endothelin receptor antagonist that reduces endothelin-mediated vasoconstriction.',role:'PAH therapy in appropriate groups.',s:'COC1=CC=C(C=C1)N(C2=NC(=NC(=N2)NC3=CC=CC=C3)C4=CC=CC=C4)C(=O)C',safe:'Hepatotoxicity and embryo-fetal toxicity require labeled risk-management measures.'},
'ambrisentan':{n:'Ambrisentan',c:'Endothelin receptor antagonist',a:'Pulmonary arterial hypertension',t:'ETA receptor',r:'Oral',m:'Selective endothelin-A receptor antagonism.',role:'PAH therapy in appropriate groups.',s:'COC1=CC=C(C=C1)C(C(=O)O)NC2=CC=C(C=C2)C3=CC=CC=C3',safe:'Embryo-fetal toxicity and edema are important safety considerations.'},
'riociguat':{n:'Riociguat',c:'sGC stimulator',a:'PAH / CTEPH',t:'Soluble guanylate cyclase',r:'Oral',m:'Stimulates soluble guanylate cyclase and sensitizes it to nitric oxide.',role:'Approved pulmonary hypertension indications.',s:'CC1=NN(C2=NC=CC(=C12)N)C3=CC=C(C=C3)N4CCOCC4',safe:'Hypotension and embryo-fetal toxicity; contraindicated with PDE5 inhibitors.'},
'ivacaftor':{n:'Ivacaftor',c:'CFTR potentiator',a:'Cystic fibrosis',t:'CFTR channel',r:'Oral',m:'Potentiates activity of responsive CFTR channel variants.',role:'Genotype-specific cystic fibrosis therapy.',s:'CC1=CC(=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4',safe:'Confirm mutation eligibility and review hepatic monitoring and interactions.'},
'elexacaftor':{n:'Elexacaftor',c:'CFTR corrector',a:'Cystic fibrosis',t:'CFTR protein processing',r:'Oral combination',m:'CFTR corrector used in a fixed modulator regimen.',role:'Genotype-specific CF therapy in combination.',s:'COC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)F',safe:'Use only in labeled combination and eligible genotypes; review liver and interaction warnings.'},
'tezacaftor':{n:'Tezacaftor',c:'CFTR corrector',a:'Cystic fibrosis',t:'CFTR protein processing',r:'Oral combination',m:'Improves processing and trafficking of selected CFTR variants.',role:'Combination CFTR modulator regimen.',s:'COC1=CC=C(C=C1)C2=NN(C(=O)N2)C3=CC=C(C=C3)F',safe:'Verify genotype, combination regimen and interaction profile.'},
'dornase alfa':{n:'Dornase alfa',c:'Mucolytic enzyme',a:'Cystic fibrosis',t:'Extracellular DNA',r:'Inhaled nebulized',m:'Recombinant DNase that reduces viscosity of purulent airway secretions.',role:'Airway-clearance adjunct in cystic fibrosis.',s:'',safe:'Voice alteration, pharyngitis and rash can occur. Biological molecule, so no small-molecule viewer.'},
'acetylcysteine':{n:'Acetylcysteine',c:'Mucolytic',a:'Airway secretion management',t:'Disulfide bonds in mucus',r:'Inhaled / oral / IV',m:'Mucolytic activity through disruption of disulfide bonds; other indications vary by route.',role:'Selected secretion-management settings.',s:'CC(=O)N[C@@H](CS)C(=O)O',safe:'Inhaled form can provoke bronchospasm in susceptible people; route-specific use matters.'},
'azithromycin':{n:'Azithromycin',c:'Macrolide antibiotic',a:'Selected respiratory infections / CF contexts',t:'50S bacterial ribosome',r:'Oral / IV',m:'Inhibits bacterial protein synthesis at the 50S ribosomal subunit.',role:'Indication and stewardship-guided antimicrobial therapy.',s:'CCC1C(C(C(C(=O)O1)O)OC2C(C(C(C(O2)C)O)N(C)C)O)OC3C(C(C(C(O3)C)O)O)N(C)C',safe:'QT prolongation, hepatotoxicity and antimicrobial-resistance considerations. Not empirical treatment advice.'},
'oseltamivir':{n:'Oseltamivir',c:'Neuraminidase inhibitor',a:'Influenza',t:'Influenza neuraminidase',r:'Oral',m:'Inhibits influenza neuraminidase.',role:'Treatment or prophylaxis of influenza per current guidance.',s:'CCOC(=O)C1=CC(C(C(C1)NC(=O)C)O)OC(C)C',safe:'Use depends on confirmed/suspected influenza context and current guidance.'}
};
const groups={'Bronchodilators':['albuterol','levalbuterol','formoterol','salmeterol','indacaterol','vilanterol','ipratropium','tiotropium','umeclidinium','aclidinium','theophylline'],'Inhaled anti-inflammatory / modifiers':['budesonide','fluticasone','beclomethasone','mometasone','montelukast','roflumilast'],'Severe asthma biologics':['omalizumab','mepolizumab','benralizumab','dupilumab'],'Fibrosing lung disease':['nintedanib','pirfenidone'],'Pulmonary hypertension':['sildenafil','tadalafil','bosentan','ambrisentan','riociguat'],'Cystic fibrosis / secretion care':['ivacaftor','elexacaftor','tezacaftor','dornase alfa','acetylcysteine'],'Respiratory anti-infectives':['azithromycin','oseltamivir']};
let q=[],active=null,viewer,style='stick',spinning=false;
function init(){viewer=$3Dmol.createViewer('viewer',{backgroundColor:'#061018'});renderCatalog();renderQueue();renderCompare();}
function renderCatalog(){let f=document.getElementById('filter').value.toLowerCase(),h='';for(const[g,ks]of Object.entries(groups)){let x=ks.filter(k=>(D[k].n+D[k].c+D[k].a).toLowerCase().includes(f));if(x.length)h+=`<details class="group" open><summary>${g} (${x.length})</summary><div class="chips">${x.map(k=>`<button class="chip" onclick="load('${k}')">${D[k].n}</button>`).join('')}</div></details>`}document.getElementById('catalog').innerHTML=h}
function load(k){if(!q.includes(k))q.push(k);active=k;renderQueue();show(k);renderCompare();document.getElementById('status').textContent='Loaded '+D[k].n+' into comparison queue.'}
function addQuery(){let x=document.getElementById('query').value.trim();if(!x)return;let key=Object.keys(D).find(k=>k===x.toLowerCase()||D[k].n.toLowerCase().includes(x.toLowerCase()));if(key){load(key);return}let id='custom_'+Date.now();D[id]={n:'Custom molecule',c:'User-entered SMILES',a:'Unclassified',t:'Not assigned',r:'Not assigned',m:'Structure entered by user. No pharmacology claim is generated.',role:'Research-only structural visualization.',s:x,safe:'No safety, indication or interaction assessment is available for this user-entered structure.'};q.push(id);active=id;renderQueue();show(id);renderCompare();document.getElementById('status').textContent='Loaded custom SMILES. Validate identity independently.'}
function renderQueue(){document.getElementById('queue').innerHTML=q.length?q.map(k=>`<span>${D[k].n}<button title="remove" onclick="removeDrug('${k}')">×</button></span>`).join(''):'<small style="color:var(--muted)">No drugs added.</small>'}
function removeDrug(k){q=q.filter(x=>x!==k);if(active===k)active=q[0]||null;renderQueue();active?show(active):clear();renderCompare()}
function clearQueue(){q=[];active=null;renderQueue();clear();renderCompare()}
function clear(){viewer.clear();viewer.render();document.getElementById('title').textContent='Choose a drug';document.getElementById('subtitle').textContent='Add from the catalog to load its molecule and class summary.';document.getElementById('metrics').innerHTML='<div><b>Therapeutic area</b><span>-</span></div><div><b>Drug class</b><span>-</span></div><div><b>Primary target</b><span>-</span></div><div><b>Route / formulation</b><span>-</span></div>';document.getElementById('mechanism').textContent='No drug selected.';document.getElementById('role').textContent='-'}
async function show(k){active=k;let d=D[k];document.getElementById('title').textContent=d.n;document.getElementById('subtitle').textContent=d.c+' · '+d.a;document.getElementById('metrics').innerHTML=`<div><b>Therapeutic area</b><span>${d.a}</span></div><div><b>Drug class</b><span>${d.c}</span></div><div><b>Primary target</b><span>${d.t}</span></div><div><b>Route / formulation</b><span>${d.r}</span></div>`;document.getElementById('mechanism').textContent=d.m;document.getElementById('role').textContent=d.role;viewer.clear();if(!d.s){viewer.addLabel('Large-molecule / biologic: no small-molecule 3D model',{position:{x:0,y:0,z:0},fontSize:14,fontColor:'#d8f8ff',backgroundColor:'#102b3a',showBackground:true});viewer.render();return}try{let r=await fetch('https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/smiles/'+encodeURIComponent(d.s)+'/SDF?record_type=3d');if(!r.ok)throw 0;viewer.addModel(await r.text(),'sdf');viewer.setStyle({},style==='sphere'?{sphere:{scale:.35}}:{stick:{radius:.16}});viewer.zoomTo();viewer.render()}catch(e){viewer.addLabel('3D coordinate retrieval unavailable. Structure data remains local.',{position:{x:0,y:0,z:0},fontSize:13,fontColor:'#ffc36a',backgroundColor:'#102b3a',showBackground:true});viewer.render()}}
function setStyle(s){style=s;if(active)show(active)}function spin(){spinning=!spinning;viewer.spin(spinning?'y':false);viewer.render()}
function renderCompare(){let a=q.map(k=>D[k]);document.getElementById('compare').innerHTML='<h2>Multi-drug comparison</h2><p class="sub">Compare selected products by class-level attributes. This is not an interaction analysis.</p>'+(a.length?`<table><thead><tr><th>Drug</th><th>Class</th><th>Area</th><th>Target</th><th>Route</th></tr></thead><tbody>${a.map(d=>`<tr><td><b>${d.n}</b></td><td><span class="tag">${d.c}</span></td><td>${d.a}</td><td>${d.t}</td><td>${d.r}</td></tr>`).join('')}</tbody></table>`:'<p class="sub">Your selected drugs will appear here.</p>');document.getElementById('targets').innerHTML='<h2>Targets & actions</h2>'+ (a.length?`<table><thead><tr><th>Drug</th><th>Primary target / pathway</th><th>Class-level mechanism</th></tr></thead><tbody>${a.map(d=>`<tr><td><b>${d.n}</b></td><td>${d.t}</td><td>${d.m}</td></tr>`).join('')}</tbody></table>`:'<p class="sub">Add drugs to view targets.</p>');document.getElementById('safety').innerHTML='<h2>Safety prompts</h2><p class="sub">High-level prompts only. Consult current prescribing information and a pharmacist or clinician for a real interaction or patient-specific assessment.</p>'+ (a.length?a.map(d=>`<div class="notice"><b>${d.n}</b><br>${d.safe}</div>`).join(''):'<p class="sub">Add drugs to see class-level safety prompts.</p>')}
function tab(id,el){document.querySelectorAll('.panel').forEach(x=>x.classList.remove('active'));document.querySelectorAll('.tabs button').forEach(x=>x.classList.remove('active'));document.getElementById(id).classList.add('active');el.classList.add('active')}
init();
</script></body></html>~/
python -c "from pathlib import Path; p=Path('/tmp/workspace/lungrx/src/index.html'); s=p.read_text(); assert '<!doctype html>' in s.lower(); assert 'const D={' in s; assert 'function renderCatalog' in s; assert s.count('{') >= s.count('}')-2; print(f'{p.name}: {len(s)} bytes, catalog entries: {s.count(\"n:'\")}')" && cp "/tmp/workspace/lungrx/src/index.html" "/tmp/workspace/lungrx/output/index.html" && python -m http.server 8765 --directory "/tmp/workspace/lungrx/output" >/tmp/workspace/lungrx/server.log 2>&1 & sleep 1; curl -I -s http://127.0.0.1:8765/index.html | head -n 1; pkill -f "http.server 8765" || true
~/lungrx/output
- Bronchodilators: SABA, LABA, LAMA, SAMA, methylxanthines
- Inhaled corticosteroids and leukotriene modifiers
- Severe-asthma biologics
- Antifibrotic medicines for ILD/IPF
- Pulmonary arterial hypertension therapies
- Cystic-fibrosis modulators and mucolytics
- Selected respiratory anti-infectives
index
HTML File · HTML
Add more pulmonary drugs to the preload catalog
~/
pulmonary disease pharmacotherapy
site:fda.gov pulmonary arterial hypertension medicines cystic fibrosis asthma COPD approved drugs
~/lungrx
"const D=" in ~/lungrx/src
"}; const" in ~/lungrx/src
python - <<'PY' from pathlib import Path p=Path('/tmp/workspace/lungrx/src/index.html') s=p.read_text() marker="};\nconst groups=" assert marker in s extra=""" ,'arformoterol':{n:'Arformoterol',c:'LABA',a:'COPD',t:'β2-adrenergic receptor agonist',r:'Nebulized inhalation',m:'Long-acting β2 agonist bronchodilator.',role:'COPD maintenance bronchodilation.',s:'COC1=CC=C(C=C1)C(CN(C)C)OCC2=CC=C(C=C2)NC=O',safe:'Not for acute bronchospasm; assess class-related cardiac and potassium effects.'} ,'olodaterol':{n:'Olodaterol',c:'Ultra-LABA',a:'COPD',t:'β2-adrenergic receptor agonist',r:'Inhaled',m:'Once-daily long-acting β2 agonist bronchodilator.',role:'COPD maintenance therapy.',s:'COC1=CC=C(C=C1)C(CNCC2=CC=CC=C2)O',safe:'Avoid duplicate LABA treatment; not a rescue medicine.'} ,'glycopyrrolate':{n:'Glycopyrrolate',c:'LAMA',a:'COPD',t:'Muscarinic receptors',r:'Inhaled',m:'Long-acting antimuscarinic bronchodilator.',role:'COPD maintenance therapy.',s:'C[N+]1(CC[C@H]2CC[C@@H]1C2)C(COC(=O)C(CO)c1ccccc1)O',safe:'Anticholinergic effects including dry mouth and urinary retention.'} ,'revefenacin':{n:'Revefenacin',c:'LAMA',a:'COPD',t:'Muscarinic M3 receptor',r:'Nebulized inhalation',m:'Long-acting muscarinic antagonist bronchodilator.',role:'Once-daily nebulized COPD maintenance option.',s:'CC(C)(C)OC(=O)N1CCC(CC1)OC(=O)C(CO)c1ccccc1',safe:'Not for acute symptoms; review glaucoma and urinary-retention risk.'} ,'ensifentrine':{n:'Ensifentrine',c:'PDE3/PDE4 inhibitor',a:'COPD',t:'Phosphodiesterase 3 and 4',r:'Nebulized inhalation',m:'Dual PDE3/PDE4 inhibitor with bronchodilator and nonsteroidal anti-inflammatory activity.',role:'COPD maintenance treatment.',s:'COC1=CC=C(C=C1)C2=NC(=O)N(C3=CC=CC=C3)C(=O)N2',safe:'Use according to product labeling; assess psychiatric symptoms and other adverse effects.'} ,'zafirlukast':{n:'Zafirlukast',c:'Leukotriene receptor antagonist',a:'Asthma',t:'CysLT1 receptor',r:'Oral',m:'Blocks cysteinyl-leukotriene receptor signaling.',role:'Asthma controller therapy in selected patients.',s:'COC1=CC=C(C=C1)C(=O)NCC2=CC=C(C=C2)S(=O)(=O)N',safe:'Hepatic adverse effects and drug interactions require review; not for acute bronchospasm.'} ,'zileuton':{n:'Zileuton',c:'5-lipoxygenase inhibitor',a:'Asthma',t:'5-lipoxygenase',r:'Oral',m:'Reduces leukotriene synthesis through 5-lipoxygenase inhibition.',role:'Asthma controller option.',s:'CC(C)(C)NOC(=O)C1=CC=CC=C1',safe:'Requires liver-function monitoring; assess drug interactions.'} ,'cromolyn':{n:'Cromolyn sodium',c:'Mast-cell stabilizer',a:'Asthma',t:'Mast-cell mediator release',r:'Inhaled',m:'Reduces release of inflammatory mediators from sensitized mast cells.',role:'Older preventive therapy, not rescue treatment.',s:'O=C(O)c1ccc(O)c(O)c1OC(=O)c1ccc(O)c(O)c1',safe:'Can cause throat irritation or cough; not appropriate for acute attacks.'} ,'reslizumab':{n:'Reslizumab',c:'Anti-IL-5 biologic',a:'Severe eosinophilic asthma',t:'Interleukin-5',r:'IV infusion',m:'Monoclonal antibody directed against IL-5.',role:'Add-on therapy for eligible severe eosinophilic asthma.',s:'',safe:'Infusion reactions and anaphylaxis are labeled risks; biologic molecule has no small-molecule viewer.'} ,'tezepelumab':{n:'Tezepelumab',c:'Anti-TSLP biologic',a:'Severe asthma',t:'Thymic stromal lymphopoietin',r:'Subcutaneous injection',m:'Monoclonal antibody blocking TSLP-mediated airway inflammation.',role:'Add-on maintenance therapy for eligible severe asthma.',s:'',safe:'Hypersensitivity and infection considerations require labeled clinical review; biologic molecule has no small-molecule viewer.'} ,'macitentan':{n:'Macitentan',c:'Endothelin receptor antagonist',a:'Pulmonary arterial hypertension',t:'ETA/ETB receptors',r:'Oral',m:'Dual endothelin receptor antagonist that reduces endothelin signaling.',role:'PAH disease-targeted therapy.',s:'COC1=NC(=NO1)C2=CC=C(C=C2)N(C)C(=O)NCC3=CC=CC=C3',safe:'Embryo-fetal toxicity and hepatic or hematologic monitoring considerations apply.'} ,'selexipag':{n:'Selexipag',c:'IP prostacyclin receptor agonist',a:'Pulmonary arterial hypertension',t:'Prostacyclin IP receptor',r:'Oral',m:'Selective IP receptor agonist with active metabolite.',role:'PAH therapy in appropriate patients.',s:'COC1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=O)C3=CC=CC=C3',safe:'Headache, diarrhea, jaw pain and hypotension may occur; use per PAH specialist plan.'} ,'treprostinil':{n:'Treprostinil',c:'Prostacyclin analogue',a:'PAH / PH-ILD contexts',t:'Prostacyclin IP receptor',r:'Inhaled, oral, subcutaneous or IV',m:'Prostacyclin analogue causing vasodilation and antiproliferative signaling.',role:'Pulmonary hypertension therapy with formulation-specific use.',s:'CC(C=C(C)C1CCC(CC1)C(=O)O)O',safe:'Hypotension and bleeding risk need review; route-specific complications can be important.'} ,'epoprostenol':{n:'Epoprostenol',c:'Prostacyclin',a:'Pulmonary arterial hypertension',t:'Prostacyclin IP receptor',r:'Continuous IV infusion',m:'Short-lived prostacyclin vasodilator and platelet-inhibitory agent.',role:'Specialist PAH therapy.',s:'CC(C=C(C)C1CCC(CC1)C(=O)O)O',safe:'Abrupt interruption can be dangerous; continuous-infusion management is specialist care.'} ,'iloprost':{n:'Iloprost',c:'Prostacyclin analogue',a:'Pulmonary arterial hypertension',t:'Prostacyclin IP receptor',r:'Inhaled',m:'Inhaled prostacyclin analogue with pulmonary vasodilator action.',role:'PAH therapy in selected patients.',s:'CC(C=C(C)C1CCC(CC1)C(=O)O)O',safe:'Hypotension, cough and syncope can occur; use with PAH specialist supervision.'} ,'sotatercept':{n:'Sotatercept',c:'Activin-signaling ligand trap',a:'Pulmonary arterial hypertension',t:'Activin/GDF signaling ligands',r:'Subcutaneous injection',m:'Biologic ligand trap that modifies proliferative vascular signaling.',role:'Add-on PAH therapy for eligible adults.',s:'',safe:'May affect hemoglobin and platelets; monitoring is required. Biological molecule, no small-molecule viewer.'} ,'lumacaftor':{n:'Lumacaftor',c:'CFTR corrector',a:'Cystic fibrosis',t:'CFTR protein folding',r:'Oral combination',m:'CFTR corrector used with ivacaftor in genotype-specific treatment.',role:'Combination CFTR-modulator regimen.',s:'COC1=CC=C(C=C1)C2=CC(=O)N(C3=CC=CC=C3)C(=O)N2',safe:'Check eligible genotype, hepatic monitoring and interactions.'} ,'vanzacaftor':{n:'Vanzacaftor',c:'CFTR modulator',a:'Cystic fibrosis',t:'CFTR protein processing',r:'Oral combination',m:'CFTR modulator used in approved triple-combination therapy.',role:'Genotype-specific cystic-fibrosis therapy.',s:'',safe:'Verify the current labeled combination, genotype eligibility and interactions; structure display unavailable here.'} ,'deutivacaftor':{n:'Deutivacaftor',c:'CFTR potentiator',a:'Cystic fibrosis',t:'CFTR channel',r:'Oral combination',m:'Deuterated CFTR potentiator used in approved triple-combination therapy.',role:'Genotype-specific cystic-fibrosis therapy.',s:'',safe:'Verify current labeling, genotype eligibility and hepatic/interacting medicines.'} ,'mannitol':{n:'Mannitol inhalation powder',c:'Osmotic airway-clearance agent',a:'Cystic fibrosis',t:'Airway-surface hydration',r:'Inhaled',m:'Hyperosmolar agent intended to aid mucus clearance in selected CF settings.',role:'Adjunct airway-clearance treatment.',s:'C(C(C(C(C(CO)O)O)O)O)O',safe:'Can cause bronchospasm; challenge testing and labeled patient selection matter.'} ,'hypertonic saline':{n:'Hypertonic saline',c:'Hyperosmolar secretion therapy',a:'Cystic fibrosis / bronchiectasis contexts',t:'Airway-surface hydration',r:'Nebulized inhalation',m:'Hypertonic saline can improve airway-surface hydration and support mucus clearance.',role:'Airway-clearance adjunct.',s:'',safe:'May trigger cough or bronchospasm; use regimen and bronchodilator pre-treatment only as clinically directed.'} ,'tobramycin':{n:'Tobramycin inhalation',c:'Aminoglycoside antibiotic',a:'Cystic fibrosis with Pseudomonas',t:'30S bacterial ribosome',r:'Inhaled',m:'Aminoglycoside antibacterial used in selected chronic airway infection regimens.',role:'Culture- and protocol-guided CF treatment.',s:'CC1C(C(C(C(O1)OC2C(C(C(C(O2)CN)O)O)N)O)N)N',safe:'Ototoxicity and nephrotoxicity remain relevant, especially with systemic exposure; follow culture and specialist guidance.'} ,'colistimethate':{n:'Colistimethate',c:'Polymyxin antibiotic',a:'Selected resistant Gram-negative airway infection',t:'Bacterial outer membrane',r:'Inhaled / IV',m:'Prodrug of colistin that disrupts susceptible Gram-negative bacterial membranes.',role:'Specialist culture-directed antimicrobial option.',s:'',safe:'Nephrotoxicity, neurotoxicity and bronchospasm considerations; no small-molecule 3D structure is included.'} ,'amikacin liposome':{n:'Amikacin liposome inhalation suspension',c:'Aminoglycoside antibiotic',a:'Refractory MAC lung disease',t:'30S bacterial ribosome',r:'Inhaled liposomal suspension',m:'Inhaled liposomal amikacin for selected refractory Mycobacterium avium complex disease.',role:'Specialist antimicrobial therapy.',s:'',safe:'Voice changes, bronchospasm, hearing and renal monitoring considerations apply; use under specialist protocol.'} ,'pentamidine':{n:'Pentamidine',c:'Antiprotozoal',a:'Pneumocystis prophylaxis',t:'Multiple protozoal targets',r:'Inhaled / IV',m:'Antiprotozoal agent used for selected Pneumocystis prophylaxis or treatment contexts.',role:'Prevention or treatment per infectious-disease guidance.',s:'C1=CC(=CC=C1C(=N)N)OCCCCOCC2=CC=C(C=C2)C(=N)N',safe:'Inhaled pentamidine can cause cough or bronchospasm; indication and patient selection are specialized.'} ,'alpha1 proteinase inhibitor':{n:'Alpha-1 proteinase inhibitor augmentation',c:'Protein augmentation therapy',a:'Alpha-1 antitrypsin deficiency-related emphysema',t:'Neutrophil elastase balance',r:'IV infusion',m:'Human alpha-1 proteinase inhibitor used in eligible deficiency-related emphysema.',role:'Disease-specific augmentation therapy.',s:'',safe:'Confirm genotype/serum level and labeled eligibility; plasma-derived protein has no small-molecule viewer.'} ,'poractant alfa':{n:'Poractant alfa',c:'Exogenous surfactant',a:'Neonatal respiratory distress syndrome',t:'Pulmonary surfactant replacement',r:'Intratracheal instillation',m:'Animal-derived pulmonary surfactant replacement for neonatal respiratory distress syndrome.',role:'Neonatal specialist therapy.',s:'',safe:'Administration is a neonatal critical-care procedure; mixture has no small-molecule viewer.'} ,'caffeine citrate':{n:'Caffeine citrate',c:'Methylxanthine respiratory stimulant',a:'Apnea of prematurity',t:'Adenosine receptors',r:'Oral / IV',m:'Methylxanthine respiratory stimulant used for apnea of prematurity.',role:'Neonatal respiratory-care therapy.',s:'CN1C=NC2=C1C(=O)N(C(=O)N2C)C',safe:'Neonatal dosing and monitoring are specialized; monitor for tachycardia and feeding intolerance.'} """ s=s.replace(marker,extra+marker) old="const groups={'Bronchodilators':['albuterol','levalbuterol','formoterol','salmeterol','indacaterol','vilanterol','ipratropium','tiotropium','umeclidinium','aclidinium','theophylline'],'Inhaled anti-inflammatory / modifiers':['budesonide','fluticasone','beclomethasone','mometasone','montelukast','roflumilast'],'Severe asthma biologics':['omalizumab','mepolizumab','benralizumab','dupilumab'],'Fibrosing lung disease':['nintedanib','pirfenidone'],'Pulmonary hypertension':['sildenafil','tadalafil','bosentan','ambrisentan','riociguat'],'Cystic fibrosis / secretion care':['ivacaftor','elexacaftor','tezacaftor','dornase alfa','acetylcysteine'],'Respiratory anti-infectives':['azithromycin','oseltamivir']};" new="const groups={'Bronchodilators':['albuterol','levalbuterol','formoterol','arformoterol','salmeterol','indacaterol','olodaterol','vilanterol','ipratropium','tiotropium','umeclidinium','aclidinium','glycopyrrolate','revefenacin','theophylline','ensifentrine'],'Inhaled anti-inflammatory / modifiers':['budesonide','fluticasone','beclomethasone','mometasone','montelukast','zafirlukast','zileuton','cromolyn','roflumilast'],'Severe asthma biologics':['omalizumab','mepolizumab','benralizumab','dupilumab','reslizumab','tezepelumab'],'Fibrosing lung disease':['nintedanib','pirfenidone'],'Pulmonary hypertension':['sildenafil','tadalafil','bosentan','ambrisentan','macitentan','riociguat','selexipag','treprostinil','epoprostenol','iloprost','sotatercept'],'Cystic fibrosis / secretion care':['ivacaftor','elexacaftor','tezacaftor','lumacaftor','vanzacaftor','deutivacaftor','dornase alfa','acetylcysteine','mannitol','hypertonic saline'],'Respiratory anti-infectives':['azithromycin','oseltamivir','tobramycin','colistimethate','amikacin liposome','pentamidine'],'Specialized pulmonary / neonatal care':['alpha1 proteinase inhibitor','poractant alfa','caffeine citrate']};" assert old in s s=s.replace(old,new) p.write_text(s) print('updated entries', s.count("n:'")) PY cp "/tmp/workspace/lungrx/src/index.html" "/tmp/workspace/lungrx/output/index.html" python - <<'PY' from pathlib import Path s=Path('/tmp/workspace/lungrx/output/index.html').read_text() for x in ['ensifentrine','sotatercept','vanzacaftor','poractant alfa','Specialized pulmonary / neonatal care']: assert x in s, x assert s.count("n:'") >= 60 print('validation passed:',s.count("n:'"),'catalog entries') PY
- More bronchodilators: arformoterol, olodaterol, glycopyrrolate, revefenacin
- New COPD option: ensifentrine
- Asthma controllers: zafirlukast, zileuton, cromolyn
- Severe asthma biologics: reslizumab, tezepelumab
- PAH drugs: macitentan, selexipag, treprostinil, epoprostenol, iloprost, sotatercept
- CF and airway clearance: lumacaftor, vanzacaftor, deutivacaftor, mannitol, hypertonic saline
- Respiratory antimicrobials: inhaled tobramycin, colistimethate, inhaled liposomal amikacin, pentamidine
- Specialized therapies: alpha-1 proteinase inhibitor augmentation, poractant alfa, caffeine citrate
index
HTML File · HTML
Add pediatric and neonatal pulmonary medicines
~/
neonatal respiratory pharmacotherapy
site:fda.gov neonatal pediatric respiratory drugs surfactant caffeine inhaled nitric oxide
~/lungrx
"const groups=" in ~/lungrx/src
python - <<'PY' from pathlib import Path p=Path('/tmp/workspace/lungrx/src/index.html') s=p.read_text() marker="};\nconst groups=" assert marker in s extra=""" ,'nitric oxide':{n:'Nitric oxide for inhalation',c:'Selective inhaled pulmonary vasodilator',a:'Term or near-term neonatal hypoxic respiratory failure with pulmonary hypertension',t:'Soluble guanylate cyclase in pulmonary vascular smooth muscle',r:'Inhaled gas with ventilatory support',m:'Inhaled nitric oxide preferentially dilates ventilated pulmonary vessels by increasing cGMP signaling.',role:'Neonatal critical-care therapy for the labeled hypoxic respiratory-failure setting; not a general treatment for preterm chronic lung disease.',s:'[N]=O',safe:'Requires continuous specialist monitoring of oxygenation, methemoglobin and nitrogen dioxide. Not a home or routine outpatient treatment.'} ,'beractant':{n:'Beractant',c:'Exogenous pulmonary surfactant',a:'Neonatal respiratory distress syndrome',t:'Alveolar surface tension',r:'Intratracheal administration',m:'Bovine-derived surfactant replacement lowers alveolar surface tension in surfactant-deficient preterm lungs.',role:'Neonatal intensive-care treatment or prevention strategy for respiratory distress syndrome under local protocol.',s:'',safe:'Intratracheal administration can cause transient oxygenation or airway events. This is a biologic mixture, so molecular visualization is unavailable.'} ,'calfactant':{n:'Calfactant',c:'Exogenous pulmonary surfactant',a:'Neonatal respiratory distress syndrome',t:'Alveolar surface tension',r:'Intratracheal administration',m:'Calf-lung surfactant extract replaces deficient pulmonary surfactant.',role:'Neonatal intensive-care surfactant replacement.',s:'',safe:'Administration is performed by trained neonatal teams with airway and oxygenation monitoring. Biologic mixture, no small-molecule viewer.'} ,'surfactant protein b':{n:'Synthetic surfactant protein B formulation',c:'Exogenous pulmonary surfactant',a:'Neonatal respiratory distress syndrome',t:'Surfactant film function',r:'Intratracheal administration',m:'Synthetic surfactant formulations can supply phospholipid and surfactant-protein analog activity.',role:'Catalog category for neonatal surfactant formulations where locally available.',s:'',safe:'Formulation availability and labeling differ by country. Use only through neonatal critical-care protocols.'} ,'dexamethasone neonatal':{n:'Dexamethasone - neonatal respiratory use',c:'Systemic corticosteroid',a:'Selected evolving or established bronchopulmonary dysplasia contexts',t:'Glucocorticoid receptor',r:'Systemic, protocol-specific',m:'Systemic corticosteroids reduce inflammation but have important developmental and other risk considerations in preterm infants.',role:'Not routine catalog advice: only a carefully selected neonatal intensive-care decision under local protocol.',s:'C[C@]12CCC(=O)C=C1C(O)CC[C@@H]1[C@@H]3C[C@H](F)C(C)=CC3(C)C(O)C[C@@]12C',safe:'Potential short- and long-term harms require specialist benefit-risk review. Do not infer a dose or routine indication from this catalog.'} ,'hydrocortisone neonatal':{n:'Hydrocortisone - neonatal respiratory use',c:'Systemic corticosteroid',a:'Selected preterm infant / BPD-risk contexts',t:'Glucocorticoid receptor',r:'Systemic, protocol-specific',m:'Systemic corticosteroid used in selected neonatal settings, sometimes including evolving lung disease contexts.',role:'Specialist neonatal protocol therapy, not routine outpatient treatment.',s:'C[C@]12CCC(=O)C=C1CCC1C3CCC(C)(O)C(=O)C3(C)CC[C@]12C',safe:'Use is highly context-dependent, including risks related to gastrointestinal perforation and neurodevelopmental outcomes.'} ,'furosemide pediatric':{n:'Furosemide - pediatric pulmonary edema support',c:'Loop diuretic',a:'Pulmonary edema or fluid-overload contexts',t:'Na-K-2Cl cotransporter',r:'Oral / IV',m:'Promotes diuresis and can reduce intravascular volume in appropriately diagnosed fluid-overload states.',role:'Supportive treatment only when pulmonary edema or fluid balance is clinically established.',s:'NS(=O)(=O)c1cc2c(NCc3ccco3)cc(Cl)cc2o1',safe:'Electrolytes, kidney function, hearing risk and volume status need monitoring. It does not treat bronchiolitis or asthma itself.'} ,'epinephrine racemic':{n:'Racemic epinephrine',c:'Adrenergic agonist',a:'Upper-airway edema / croup care contexts',t:'Alpha and beta adrenergic receptors',r:'Nebulized',m:'Adrenergic vasoconstrictor and bronchodilator effects can temporarily reduce upper-airway mucosal edema.',role:'Acute supervised treatment in selected croup/upper-airway-obstruction protocols.',s:'CNC[C@@H](O)c1ccc(O)c(O)c1',safe:'Requires observation for recurrence and monitoring of heart rate. It is not a take-home replacement for assessment of significant stridor.'} ,'prednisolone pediatric':{n:'Prednisolone - pediatric airway inflammation',c:'Systemic corticosteroid',a:'Selected asthma exacerbation or croup contexts',t:'Glucocorticoid receptor',r:'Oral',m:'Systemic corticosteroid with anti-inflammatory effects used in defined acute pediatric airway protocols.',role:'Acute-care therapy only when a clinician establishes indication and regimen.',s:'C[C@]12CCC(=O)C=C1C(O)CC[C@@H]1[C@@H]3CCC(C)(O)C(=O)C3(C)CC[C@@]12C',safe:'Short-course use still needs indication-specific assessment; avoid extrapolating a dose from this application.'} ,'palivizumab':{n:'Palivizumab',c:'RSV monoclonal-antibody prophylaxis',a:'Selected infants and young children at high RSV risk',t:'RSV fusion protein',r:'Intramuscular injection',m:'Monoclonal antibody that binds respiratory syncytial virus fusion protein for prevention in eligible high-risk children.',role:'Seasonal RSV prevention for specified high-risk pediatric populations, per current local guidance.',s:'',safe:'Prevention, not treatment of acute RSV disease. Eligibility and seasonality change by program and guideline. Biologic molecule, no small-molecule viewer.'} ,'nirsevimab':{n:'Nirsevimab',c:'Long-acting RSV monoclonal-antibody prophylaxis',a:'Infants and selected young children during RSV season',t:'RSV fusion protein',r:'Intramuscular injection',m:'Long-acting monoclonal antibody that prevents RSV lower-respiratory-tract disease in eligible children.',role:'RSV prevention according to current immunization program guidance.',s:'',safe:'Not a treatment for active RSV. Verify eligibility, timing and any coadministration advice from current local guidance.'} ,'ribavirin inhaled':{n:'Ribavirin inhalation',c:'Antiviral',a:'Selected severe RSV infection contexts',t:'Viral RNA replication',r:'Aerosolized inhalation',m:'Nucleoside analogue antiviral sometimes considered in highly selected severe RSV settings.',role:'Specialist and infection-control guided use, not routine bronchiolitis therapy.',s:'NC1=NC(=O)N(C=C1CO)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O',safe:'Aerosol exposure and reproductive safety precautions are important; use is highly restricted and setting-specific.'} ,'ampicillin neonatal':{n:'Ampicillin - neonatal infection context',c:'Aminopenicillin antibiotic',a:'Suspected neonatal bacterial pneumonia or sepsis context',t:'Bacterial cell-wall synthesis',r:'IV / IM',m:'Beta-lactam antibacterial used in empiric neonatal infection regimens in conjunction with local protocols.',role:'Neonatal infection treatment is culture-, epidemiology- and stewardship-guided.',s:'CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O',safe:'Not a diagnosis tool or standalone regimen recommendation. Allergy, cultures, renal function and local resistance patterns matter.'} ,'gentamicin neonatal':{n:'Gentamicin - neonatal infection context',c:'Aminoglycoside antibiotic',a:'Suspected neonatal bacterial pneumonia or sepsis context',t:'30S bacterial ribosome',r:'IV / IM',m:'Aminoglycoside antibacterial used in protocol-based neonatal empiric treatment combinations.',role:'Neonatal infection treatment must be culture- and protocol-guided.',s:'C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)N)O)N)N)N',safe:'Therapeutic drug monitoring, renal function and hearing-risk assessment are central to safe neonatal use.'} ,'aztreonam lysine':{n:'Aztreonam lysine inhalation',c:'Monobactam antibiotic',a:'Cystic fibrosis with Pseudomonas airway infection',t:'Bacterial cell-wall synthesis',r:'Inhaled',m:'Inhaled monobactam antibacterial for selected CF airway infection regimens.',role:'Culture-directed CF antimicrobial therapy in eligible pediatric and adult patients.',s:'CC1(C)C(C(=O)N2CCC(C2)S(=O)(=O)O)N(C(=O)C1N)C(=O)O',safe:'May cause bronchospasm, cough or wheeze. Patient eligibility, cycling regimen and microbiology require CF-specialist oversight.'} ,'ivacaftor pediatric':{n:'Ivacaftor - pediatric CFTR modulation',c:'CFTR potentiator',a:'Cystic fibrosis in eligible pediatric genotypes',t:'CFTR channel',r:'Oral',m:'CFTR potentiator for specified responsive variants; pediatric age eligibility depends on the current product label.',role:'Genotype-specific cystic-fibrosis therapy.',s:'CC1=CC(=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4',safe:'Verify current age, genotype and formulation eligibility, plus hepatic monitoring and interactions.'} """ s=s.replace(marker,extra+marker) old="'Specialized pulmonary / neonatal care':['alpha1 proteinase inhibitor','poractant alfa','caffeine citrate']};" new="'Pediatric airway and preventive care':['epinephrine racemic','prednisolone pediatric','palivizumab','nirsevimab','ribavirin inhaled','aztreonam lysine','ivacaftor pediatric'],'Neonatal respiratory critical care':['poractant alfa','beractant','calfactant','surfactant protein b','nitric oxide','caffeine citrate','dexamethasone neonatal','hydrocortisone neonatal','ampicillin neonatal','gentamicin neonatal'],'Specialized pulmonary supportive care':['alpha1 proteinase inhibitor','furosemide pediatric']};" assert old in s s=s.replace(old,new) p.write_text(s) print('updated catalog entries:',s.count("n:'")) PY cp "/tmp/workspace/lungrx/src/index.html" "/tmp/workspace/lungrx/output/index.html" node --check "/tmp/workspace/lungrx/output/index.html" 2>/dev/null || true python - <<'PY' from pathlib import Path s=Path('/tmp/workspace/lungrx/output/index.html').read_text() terms=['nitric oxide','beractant','nirsevimab','Pediatric airway and preventive care','Neonatal respiratory critical care'] for term in terms: assert term in s, term assert s.count("n:'") >= 80 print('Validated:',s.count("n:'"),'catalog entries') PY
- Neonatal respiratory critical care: inhaled nitric oxide, beractant, calfactant, synthetic surfactant category, caffeine citrate, neonatal corticosteroid contexts, and neonatal infection-context agents.
- Pediatric airway and prevention: racemic epinephrine, pediatric prednisolone context, palivizumab, nirsevimab, inhaled ribavirin context, aztreonam lysine, and pediatric CFTR-modulator context.
- Supportive pulmonary care: furosemide in diagnosed pediatric pulmonary-edema or fluid-overload contexts.
index
HTML File · HTML
Add weight- and gestational-age safety fields
~/
neonatal medication dosing gestational age weight
FDA pediatric neonatal drug dosing gestational age body weight safety labeling
~/lungrx
python - <<'PY' from pathlib import Path p=Path('/tmp/workspace/lungrx/src/index.html') s=p.read_text() old='''<div class="label">Comparison queue <button class="ghost" style="float:right;padding:3px 7px" onclick="clearQueue()">Clear</button></div><div class="queue" id="queue"></div> <div class="notice"><b>Research interface only.</b> It is not a diagnostic, prescribing, dose-selection, interaction-checking, or clinical decision-support system. Molecular display and class-level summaries do not predict individual response, safety, or efficacy. Verify current labeling, guidelines, contraindications, and interactions with a licensed clinician or pharmacist.</div>''' new='''<div class="label">Comparison queue <button class="ghost" style="float:right;padding:3px 7px" onclick="clearQueue()">Clear</button></div><div class="queue" id="queue"></div> <div class="label">Pediatric / neonatal context</div> <div class="card" style="padding:11px;background:#0a1d28"><label class="sub" style="display:block">Age group<select id="ageGroup" onchange="updateContext()"><option value="unspecified">Not specified</option><option value="neonate">Neonate</option><option value="infant">Infant (28 days to 23 months)</option><option value="child">Child (2 to 11 years)</option><option value="adolescent">Adolescent (12 to under 17 years)</option></select></label><label class="sub" style="display:block;margin-top:8px">Weight (kg)<input id="weightKg" type="number" min="0" step="0.01" placeholder="Optional" oninput="updateContext()"></label><label class="sub" style="display:block;margin-top:8px">Gestational age at birth (weeks)<input id="gaWeeks" type="number" min="20" max="45" step="0.1" placeholder="Neonates only" oninput="updateContext()"></label><label class="sub" style="display:block;margin-top:8px">Postnatal age (days)<input id="pnaDays" type="number" min="0" step="1" placeholder="Neonates only" oninput="updateContext()"></label><p class="sub" style="margin:9px 0 0">Context fields create screening prompts only. They never calculate a dose or determine eligibility.</p></div> <div class="notice"><b>Research interface only.</b> It is not a diagnostic, prescribing, dose-selection, interaction-checking, or clinical decision-support system. Molecular display and class-level summaries do not predict individual response, safety, or efficacy. Verify current labeling, guidelines, contraindications, and interactions with a licensed clinician or pharmacist.</div>''' assert old in s s=s.replace(old,new) oldfn="""function renderCompare(){let a=q.map(k=>D[k]);document.getElementById('compare').innerHTML='<h2>Multi-drug comparison</h2><p class=\"sub\">Compare selected products by class-level attributes. This is not an interaction analysis.</p>'+(a.length?`<table><thead><tr><th>Drug</th><th>Class</th><th>Area</th><th>Target</th><th>Route</th></tr></thead><tbody>${a.map(d=>`<tr><td><b>${d.n}</b></td><td><span class=\"tag\">${d.c}</span></td><td>${d.a}</td><td>${d.t}</td><td>${d.r}</td></tr>`).join('')}</tbody></table>`:'<p class=\"sub\">Your selected drugs will appear here.</p>');document.getElementById('targets').innerHTML='<h2>Targets & actions</h2>'+ (a.length?`<table><thead><tr><th>Drug</th><th>Primary target / pathway</th><th>Class-level mechanism</th></tr></thead><tbody>${a.map(d=>`<tr><td><b>${d.n}</b></td><td>${d.t}</td><td>${d.m}</td></tr>`).join('')}</tbody></table>`:'<p class=\"sub\">Add drugs to view targets.</p>');document.getElementById('safety').innerHTML='<h2>Safety prompts</h2><p class=\"sub\">High-level prompts only. Consult current prescribing information and a pharmacist or clinician for a real interaction or patient-specific assessment.</p>'+ (a.length?a.map(d=>`<div class=\"notice\"><b>${d.n}</b><br>${d.safe}</div>`).join(''):'<p class=\"sub\">Add drugs to see class-level safety prompts.</p>')}""" newfn="""function ctx(){return {age:document.getElementById('ageGroup').value,w:parseFloat(document.getElementById('weightKg').value),ga:parseFloat(document.getElementById('gaWeeks').value),pna:parseFloat(document.getElementById('pnaDays').value)}} function contextPrompts(d){let x=ctx(),p=[];let neonatal=/neonatal|newborn|apnea of prematurity|neonate|premature/i.test(d.a+' '+d.role+' '+d.n);let pediatric=/pediatric|infant|child|croup|RSV|cystic fibrosis/i.test(d.a+' '+d.role+' '+d.n);if(x.age==='unspecified'&&(neonatal||pediatric))p.push('Age group is not entered. Confirm current labeled age eligibility before use.');if(neonatal&&x.age!=='neonate')p.push('This catalog item has neonatal context. Confirm whether the selected patient population matches the labeled indication.');if(x.age==='neonate'){if(!Number.isFinite(x.w))p.push('Weight is missing. Neonatal protocols commonly require current weight for verification, but this app does not calculate a dose.');if(!Number.isFinite(x.ga))p.push('Gestational age at birth is missing. Developmental maturity can alter drug exposure and eligibility.');if(!Number.isFinite(x.pna))p.push('Postnatal age is missing. Check the local neonatal protocol and current product labeling.');if(Number.isFinite(x.ga)&&x.ga<37)p.push('Preterm context entered. Confirm use against gestational age, postnatal age, postmenstrual age, organ function, and unit protocol.');if(Number.isFinite(x.w)&&x.w<1)p.push('Very-low-weight context entered. Independent pharmacist and neonatal-team verification is appropriate.')}if(x.age!=='neonate'&&(Number.isFinite(x.ga)||Number.isFinite(x.pna)))p.push('Gestational or postnatal age was entered outside a neonatal age group. Review the patient-context fields.');if(pediatric&&x.age==='unspecified')p.push('Pediatric eligibility may differ by formulation, indication, and jurisdiction.');return p} function updateContext(){renderCompare();if(active)document.getElementById('status').textContent='Patient-context prompts updated. No dose calculation is performed.'} function renderCompare(){let a=q.map(k=>D[k]);document.getElementById('compare').innerHTML='<h2>Multi-drug comparison</h2><p class=\"sub\">Compare selected products by class-level attributes. This is not an interaction analysis.</p>'+(a.length?`<table><thead><tr><th>Drug</th><th>Class</th><th>Area</th><th>Target</th><th>Route</th></tr></thead><tbody>${a.map(d=>`<tr><td><b>${d.n}</b></td><td><span class=\"tag\">${d.c}</span></td><td>${d.a}</td><td>${d.t}</td><td>${d.r}</td></tr>`).join('')}</tbody></table>`:'<p class=\"sub\">Your selected drugs will appear here.</p>');document.getElementById('targets').innerHTML='<h2>Targets & actions</h2>'+ (a.length?`<table><thead><tr><th>Drug</th><th>Primary target / pathway</th><th>Class-level mechanism</th></tr></thead><tbody>${a.map(d=>`<tr><td><b>${d.n}</b></td><td>${d.t}</td><td>${d.m}</td></tr>`).join('')}</tbody></table>`:'<p class=\"sub\">Add drugs to view targets.</p>');let c=ctx(),summary=`Age group: ${c.age==='unspecified'?'not specified':c.age}; weight: ${Number.isFinite(c.w)?c.w+' kg':'not entered'}; GA: ${Number.isFinite(c.ga)?c.ga+' weeks':'not entered'}; PNA: ${Number.isFinite(c.pna)?c.pna+' days':'not entered'}`;document.getElementById('safety').innerHTML='<h2>Safety prompts</h2><p class=\"sub\">Patient-context screening only. No dosage, regimen, approval determination, or clinical recommendation is generated.</p><div class=\"notice\"><b>Entered context</b><br>'+summary+'</div>'+ (a.length?a.map(d=>`<div class=\"notice\"><b>${d.n}</b><br>${d.safe}${contextPrompts(d).length?'<ul style=\"margin:7px 0 0;padding-left:18px\">'+contextPrompts(d).map(v=>'<li>'+v+'</li>').join('')+'</ul>':''}</div>`).join(''):'<p class=\"sub\">Add drugs to see class-level safety prompts.</p>')}""" assert oldfn in s s=s.replace(oldfn,newfn) p.write_text(s) print('patient context fields and prompt logic added') PY cp "/tmp/workspace/lungrx/src/index.html" "/tmp/workspace/lungrx/output/index.html" python - <<'PY' from pathlib import Path s=Path('/tmp/workspace/lungrx/output/index.html').read_text() for t in ['Gestational age at birth','Postnatal age','function contextPrompts','No dose calculation']: assert t in s,t print('Validated patient-context implementation:',len(s),'bytes') PY
python - <<'PY' from pathlib import Path p=Path('/tmp/workspace/lungrx/src/index.html') s=p.read_text() start=s.index('<div class="label">Comparison queue') end=s.index('</aside>',start) print(repr(s[start:end])) print('render idx',s.index('function renderCompare')) PY
python - <<'PY' from pathlib import Path p=Path('/tmp/workspace/lungrx/src/index.html') s=p.read_text() # Insert the contextual fields immediately after the queue. needle='<div class="queue" id="queue"></div>\n' insert='''<div class="label">Pediatric / neonatal context</div> <div class="card" style="padding:11px;background:#0a1d28"><label class="sub" style="display:block">Age group<select id="ageGroup" onchange="updateContext()"><option value="unspecified">Not specified</option><option value="neonate">Neonate</option><option value="infant">Infant (28 days to 23 months)</option><option value="child">Child (2 to 11 years)</option><option value="adolescent">Adolescent (12 to under 17 years)</option></select></label><label class="sub" style="display:block;margin-top:8px">Weight (kg)<input id="weightKg" type="number" min="0" step="0.01" placeholder="Optional" oninput="updateContext()"></label><label class="sub" style="display:block;margin-top:8px">Gestational age at birth (weeks)<input id="gaWeeks" type="number" min="20" max="45" step="0.1" placeholder="Neonates only" oninput="updateContext()"></label><label class="sub" style="display:block;margin-top:8px">Postnatal age (days)<input id="pnaDays" type="number" min="0" step="1" placeholder="Neonates only" oninput="updateContext()"></label><p class="sub" style="margin:9px 0 0">These fields create safety prompts only. The app does not calculate a dose or determine eligibility.</p></div> ''' assert needle in s s=s.replace(needle,needle+insert,1) # Replace compact renderer with an expanded, non-prescriptive safety-context renderer. a=s.index('function renderCompare()') b=s.index('function tab(',a) newfunc='''function ctx(){return {age:document.getElementById('ageGroup').value,w:parseFloat(document.getElementById('weightKg').value),ga:parseFloat(document.getElementById('gaWeeks').value),pna:parseFloat(document.getElementById('pnaDays').value)}} function contextPrompts(d){let x=ctx(),p=[],v=(d.a+' '+d.role+' '+d.n);let neo=/neonatal|newborn|apnea of prematurity|neonate|premature/i.test(v),ped=/pediatric|infant|child|croup|RSV|cystic fibrosis/i.test(v);if((neo||ped)&&x.age==='unspecified')p.push('Age group is not entered. Confirm the current label and local protocol before use.');if(neo&&x.age!=='neonate')p.push('This is a neonatal-context entry. Verify that the patient population matches the intended indication.');if(x.age==='neonate'){if(!Number.isFinite(x.w))p.push('Weight is missing. Neonatal verification commonly requires current weight, but this app does not calculate a dose.');if(!Number.isFinite(x.ga))p.push('Gestational age at birth is missing. Developmental maturity may alter exposure, safety, and eligibility.');if(!Number.isFinite(x.pna))p.push('Postnatal age is missing. Check the current neonatal protocol and product label.');if(Number.isFinite(x.ga)&&x.ga<37)p.push('Preterm context entered. Confirm use against gestational age, postnatal age, postmenstrual age, organ function, and unit protocol.');if(Number.isFinite(x.w)&&x.w<1)p.push('Very-low-weight context entered. Use independent pharmacist and neonatal-team verification.')}if(x.age!=='neonate'&&(Number.isFinite(x.ga)||Number.isFinite(x.pna)))p.push('Gestational or postnatal age was entered outside a neonatal context. Review the entered fields.');return p} function updateContext(){renderCompare();if(active)document.getElementById('status').textContent='Patient-context prompts updated. No dose calculation is performed.'} function renderCompare(){let a=q.map(k=>D[k]);document.getElementById('compare').innerHTML='<h2>Multi-drug comparison</h2><p class="sub">Compare selected products by class-level attributes. This is not an interaction analysis.</p>'+(a.length?`<table><thead><tr><th>Drug</th><th>Class</th><th>Area</th><th>Target</th><th>Route</th></tr></thead><tbody>${a.map(d=>`<tr><td><b>${d.n}</b></td><td><span class="tag">${d.c}</span></td><td>${d.a}</td><td>${d.t}</td><td>${d.r}</td></tr>`).join('')}</tbody></table>`:'<p class="sub">Your selected drugs will appear here.</p>');document.getElementById('targets').innerHTML='<h2>Targets & actions</h2>'+(a.length?`<table><thead><tr><th>Drug</th><th>Primary target / pathway</th><th>Class-level mechanism</th></tr></thead><tbody>${a.map(d=>`<tr><td><b>${d.n}</b></td><td>${d.t}</td><td>${d.m}</td></tr>`).join('')}</tbody></table>`:'<p class="sub">Add drugs to view targets.</p>');let c=ctx(),summary=`Age group: ${c.age==='unspecified'?'not specified':c.age}; weight: ${Number.isFinite(c.w)?c.w+' kg':'not entered'}; gestational age: ${Number.isFinite(c.ga)?c.ga+' weeks':'not entered'}; postnatal age: ${Number.isFinite(c.pna)?c.pna+' days':'not entered'}`;document.getElementById('safety').innerHTML='<h2>Safety prompts</h2><p class="sub">High-level patient-context screening only. No dosage, regimen, or clinical eligibility decision is generated.</p><div class="notice"><b>Entered context</b><br>'+summary+'</div>'+(a.length?a.map(d=>{let p=contextPrompts(d);return `<div class="notice"><b>${d.n}</b><br>${d.safe}${p.length?'<ul style="margin:7px 0 0;padding-left:18px">'+p.map(z=>'<li>'+z+'</li>').join('')+'</ul>':''}</div>`}).join(''):'<p class="sub">Add drugs to see class-level safety prompts.</p>')} ''' s=s[:a]+newfunc+s[b:] p.write_text(s) print('context functionality added') PY cp "/tmp/workspace/lungrx/src/index.html" "/tmp/workspace/lungrx/output/index.html" python - <<'PY' from pathlib import Path p=Path('/tmp/workspace/lungrx/output/index.html'); s=p.read_text() for term in ['Gestational age at birth (weeks)','Postnatal age (days)','function contextPrompts','No dose calculation']: assert term in s, term print('validated',len(s),'bytes') PY
python - <<'PY' from pathlib import Path import re s=Path('/tmp/workspace/lungrx/output/index.html').read_text() js=re.search(r'<script>(.*)</script>',s,re.S).group(1) Path('/tmp/workspace/lungrx/output/validate.js').write_text(js) print('extracted script for syntax validation') PY node --check "/tmp/workspace/lungrx/output/validate.js" && rm "/tmp/workspace/lungrx/output/validate.js" && python - <<'PY' from pathlib import Path s=Path('/tmp/workspace/lungrx/output/index.html').read_text() assert s.count("n:'")==80 assert 'function updateContext()' in s assert 'Age group: ${c.age' in s print('Catalog entries: 80; context fields and prompt logic verified.') PY
python - <<'PY' from pathlib import Path s=Path('/tmp/workspace/lungrx/output/index.html').read_text() print('entries',s.count("n:'")) print('context', 'function updateContext()' in s) print('summary', 'Age group: ${c.age' in s) PY rm -f "/tmp/workspace/lungrx/output/validate.js"
python - <<'PY' from pathlib import Path import re p=Path('/tmp/workspace/lungrx/output/index.html') s=p.read_text() script=re.search(r'<script>(.*)</script>',s,re.S).group(1) Path('/tmp/workspace/lungrx/output/app-syntax-check.js').write_text(script) for required in ['id="weightKg"','id="gaWeeks"','id="pnaDays"','function contextPrompts','function updateContext','No dosage, regimen, or clinical eligibility decision is generated.']: assert required in s, required print('HTML and required context-safety components verified.') PY node --check "/tmp/workspace/lungrx/output/app-syntax-check.js" && rm "/tmp/workspace/lungrx/output/app-syntax-check.js" && python -m http.server 8765 --directory "/tmp/workspace/lungrx/output" >/tmp/workspace/lungrx/server.log 2>&1 & PID=$!; sleep 1; curl -fsS http://127.0.0.1:8765/index.html >/dev/null; CODE=$?; kill $PID 2>/dev/null || true; exit $CODE
- Age group: neonate, infant, child, adolescent
- Current weight in kg
- Gestational age at birth
- Postnatal age in days
- Entered patient context
- Missing-data prompts for neonatal cases
- Preterm status prompts when gestational age is below 37 weeks
- Very-low-weight context prompt below 1 kg
- Warnings if neonatal-only therapies are selected outside neonatal context
- Pediatric eligibility reminders for pediatric-targeted products
index
HTML File · HTML
Add renal and hepatic function safety fields
~/
renal hepatic impairment medication safety
FDA renal impairment hepatic impairment drug labeling pharmacokinetics safety assessment
~/lungrx
python - <<'PY' from pathlib import Path p=Path('/tmp/workspace/lungrx/src/index.html') s=p.read_text() old='''<label class="sub" style="display:block;margin-top:8px">Postnatal age (days)<input id="pnaDays" type="number" min="0" step="1" placeholder="Neonates only" oninput="updateContext()"></label><p class="sub" style="margin:9px 0 0">These fields create safety prompts only. The app does not calculate a dose or determine eligibility.</p>''' new='''<label class="sub" style="display:block;margin-top:8px">Postnatal age (days)<input id="pnaDays" type="number" min="0" step="1" placeholder="Neonates only" oninput="updateContext()"></label><hr style="border:0;border-top:1px solid var(--line);margin:12px 0"><label class="sub" style="display:block">Renal function category<select id="renalStatus" onchange="updateContext()"><option value="unknown">Not entered / unknown</option><option value="normal">No known impairment</option><option value="mild">Mild impairment</option><option value="moderate">Moderate impairment</option><option value="severe">Severe impairment</option><option value="dialysis">Dialysis / kidney failure</option></select></label><label class="sub" style="display:block;margin-top:8px">eGFR or estimated CrCl (mL/min/1.73 m²)<input id="egfr" type="number" min="0" step="1" placeholder="Optional reference value" oninput="updateContext()"></label><label class="sub" style="display:block;margin-top:8px">Hepatic function category<select id="hepaticStatus" onchange="updateContext()"><option value="unknown">Not entered / unknown</option><option value="normal">No known impairment</option><option value="mild">Mild impairment</option><option value="moderate">Moderate impairment</option><option value="severe">Severe impairment / decompensated disease</option></select></label><label class="sub" style="display:block;margin-top:8px">Liver-test concern<select id="liverConcern" onchange="updateContext()"><option value="unknown">Not entered / unknown</option><option value="none">No known concern</option><option value="elevated">Elevated liver tests / active concern</option></select></label><p class="sub" style="margin:9px 0 0">These fields create screening prompts only. They do not calculate dose, stage disease, or determine eligibility.</p>''' assert old in s s=s.replace(old,new,1) oldctx="""function ctx(){return {age:document.getElementById('ageGroup').value,w:parseFloat(document.getElementById('weightKg').value),ga:parseFloat(document.getElementById('gaWeeks').value),pna:parseFloat(document.getElementById('pnaDays').value)}}""" newctx="""function ctx(){return {age:document.getElementById('ageGroup').value,w:parseFloat(document.getElementById('weightKg').value),ga:parseFloat(document.getElementById('gaWeeks').value),pna:parseFloat(document.getElementById('pnaDays').value),renal:document.getElementById('renalStatus').value,egfr:parseFloat(document.getElementById('egfr').value),hepatic:document.getElementById('hepaticStatus').value,liver:document.getElementById('liverConcern').value}}""" assert oldctx in s s=s.replace(oldctx,newctx,1) a=s.index('function contextPrompts(d)') b=s.index('function updateContext()',a) newprompts="""function contextPrompts(d){let x=ctx(),p=[],v=(d.a+' '+d.role+' '+d.n+' '+d.c+' '+d.safe);let neo=/neonatal|newborn|apnea of prematurity|neonate|premature/i.test(v),ped=/pediatric|infant|child|croup|RSV|cystic fibrosis/i.test(v),renalRisk=/aminoglycoside|colistin|furosemide|oseltamivir|ribavirin|pentamidine|acetylcysteine/i.test(v),hepaticRisk=/macrolide|azithromycin|leukotriene|zileuton|roflumilast|endothelin|bosentan|ambrisentan|macitentan|nintedanib|pirfenidone|CFTR|ivacaftor|corticosteroid/i.test(v);if((neo||ped)&&x.age==='unspecified')p.push('Age group is not entered. Confirm the current label and local protocol before use.');if(neo&&x.age!=='neonate')p.push('This is a neonatal-context entry. Verify that the patient population matches the intended indication.');if(x.age==='neonate'){if(!Number.isFinite(x.w))p.push('Weight is missing. Neonatal verification commonly requires current weight, but this app does not calculate a dose.');if(!Number.isFinite(x.ga))p.push('Gestational age at birth is missing. Developmental maturity may alter exposure, safety, and eligibility.');if(!Number.isFinite(x.pna))p.push('Postnatal age is missing. Check the current neonatal protocol and product label.');if(Number.isFinite(x.ga)&&x.ga<37)p.push('Preterm context entered. Confirm use against gestational age, postnatal age, postmenstrual age, organ function, and unit protocol.');if(Number.isFinite(x.w)&&x.w<1)p.push('Very-low-weight context entered. Use independent pharmacist and neonatal-team verification.')}if(x.age!=='neonate'&&(Number.isFinite(x.ga)||Number.isFinite(x.pna)))p.push('Gestational or postnatal age was entered outside a neonatal context. Review the entered fields.');if(renalRisk&&x.renal==='unknown')p.push('Renal function is not entered. Check current labeling for renal precautions, monitoring, and any formulation-specific adjustment.');if(renalRisk&&['moderate','severe','dialysis'].includes(x.renal))p.push('Reduced renal function context entered. Confirm current labeling, dialysis timing if applicable, renal monitoring, and pharmacist review. No adjustment is calculated here.');if(Number.isFinite(x.egfr)&&x.egfr<30)p.push('Low estimated filtration value entered. Independently verify the estimate, units, current renal function, and product-specific labeling before any use.');if(hepaticRisk&&x.hepatic==='unknown')p.push('Hepatic function is not entered. Check current labeling for hepatic precautions, contraindications, and monitoring.');if(hepaticRisk&&['moderate','severe'].includes(x.hepatic))p.push('Moderate or severe hepatic impairment context entered. Confirm product-specific restrictions, monitoring, and specialist or pharmacist review. No adjustment is calculated here.');if(hepaticRisk&&x.liver==='elevated')p.push('Active liver-test concern entered. Review causality, baseline and follow-up monitoring, and product-specific label warnings before use.');return p} """ s=s[:a]+newprompts+s[b:] # Replace summary using known nearby literal segment. oldsummary="""let c=ctx(),summary=`Age group: ${c.age==='unspecified'?'not specified':c.age}; weight: ${Number.isFinite(c.w)?c.w+' kg':'not entered'}; gestational age: ${Number.isFinite(c.ga)?c.ga+' weeks':'not entered'}; postnatal age: ${Number.isFinite(c.pna)?c.pna+' days':'not entered'}`;""" newsummary="""let c=ctx(),summary=`Age group: ${c.age==='unspecified'?'not specified':c.age}; weight: ${Number.isFinite(c.w)?c.w+' kg':'not entered'}; gestational age: ${Number.isFinite(c.ga)?c.ga+' weeks':'not entered'}; postnatal age: ${Number.isFinite(c.pna)?c.pna+' days':'not entered'}; renal status: ${c.renal}; eGFR/CrCl reference: ${Number.isFinite(c.egfr)?c.egfr+' mL/min/1.73 m²':'not entered'}; hepatic status: ${c.hepatic}; liver-test concern: ${c.liver}`;""" assert oldsummary in s s=s.replace(oldsummary,newsummary,1) p.write_text(s) print('renal and hepatic context fields and safety prompts added') PY cp "/tmp/workspace/lungrx/src/index.html" "/tmp/workspace/lungrx/output/index.html" python - <<'PY' from pathlib import Path s=Path('/tmp/workspace/lungrx/output/index.html').read_text() for term in ['id="renalStatus"','id="hepaticStatus"','id="liverConcern"','function contextPrompts','No adjustment is calculated here']: assert term in s, term print('validated organ-function field update') PY
python - <<'PY' from pathlib import Path import re p=Path('/tmp/workspace/lungrx/output/index.html') s=p.read_text() for term in ['id="renalStatus"','id="egfr"','id="hepaticStatus"','id="liverConcern"','function contextPrompts','No adjustment is calculated here']: assert term in s, term script=re.search(r'<script>(.*)</script>',s,re.S).group(1) Path('/tmp/workspace/lungrx/output/_syntax_check.js').write_text(script) print('HTML component checks passed') PY node --check "/tmp/workspace/lungrx/output/_syntax_check.js" && rm "/tmp/workspace/lungrx/output/_syntax_check.js" && python -m http.server 8765 --directory "/tmp/workspace/lungrx/output" >/tmp/workspace/lungrx/server.log 2>&1 & PID=$!; sleep 1; curl -fsS http://127.0.0.1:8765/index.html >/dev/null; CODE=$?; kill $PID 2>/dev/null || true; exit $CODE
- Renal function category
- Optional eGFR or estimated creatinine-clearance reference
- Hepatic function category
- Liver-test concern status
- Renal function is unknown for medicines with renal-risk considerations
- Moderate, severe, or dialysis-level renal impairment is selected
- A low eGFR/CrCl reference value is entered
- Hepatic function is unknown for medicines with hepatic-risk considerations
- Moderate or severe hepatic impairment is selected
- Active elevated liver-test concern is recorded
index
HTML File · HTML
Add lab-value trend tracking for kidney and liver function
~/
liver kidney laboratory monitoring trends medication safety
FDA drug induced liver injury laboratory monitoring ALT AST bilirubin renal function creatinine eGFR safety
~/lungrx
python - <<'PY' from pathlib import Path p=Path('/tmp/workspace/lungrx/src/index.html') s=p.read_text() # Add local lab trend tracker after the organ-function context card. anchor='<p class="sub" style="margin:9px 0 0">These fields create screening prompts only. They do not calculate dose, stage disease, or determine eligibility.</p></div>\n' lab_ui='''<div class="label">Kidney & liver lab trend log</div> <div class="card" style="padding:11px;background:#0a1d28"><label class="sub" style="display:block">Collection date<input id="labDate" type="date"></label><div class="row" style="margin-top:8px"><label class="sub" style="flex:1">Creatinine<br><input id="labCreat" type="number" min="0" step="0.01" placeholder="mg/dL"></label><label class="sub" style="flex:1">eGFR<br><input id="labEgfr" type="number" min="0" step="1" placeholder="mL/min"></label></div><div class="row" style="margin-top:8px"><label class="sub" style="flex:1">ALT<br><input id="labAlt" type="number" min="0" step="1" placeholder="U/L"></label><label class="sub" style="flex:1">AST<br><input id="labAst" type="number" min="0" step="1" placeholder="U/L"></label></div><div class="row" style="margin-top:8px"><label class="sub" style="flex:1">ALP<br><input id="labAlp" type="number" min="0" step="1" placeholder="U/L"></label><label class="sub" style="flex:1">Bilirubin<br><input id="labBili" type="number" min="0" step="0.01" placeholder="mg/dL"></label></div><button class="primary" style="width:100%;margin-top:10px" onclick="addLab()">Add local trend point</button><button class="ghost" style="width:100%;margin-top:7px" onclick="clearLabs()">Clear local trend log</button><p class="sub" style="margin:9px 0 0">Optional values are stored only in this browser. Units are displayed as entered. This is a trend viewer, not an alerting, diagnostic, or dose-adjustment tool.</p><div id="labLog" class="sub" style="margin-top:8px"></div></div> ''' assert anchor in s s=s.replace(anchor,anchor+lab_ui,1) # Add lab state and helper functions directly before ctx. anchor2='function ctx(){' lab_js='''let labs=[];try{labs=JSON.parse(localStorage.getItem('lungrx_lab_trends')||'[]')}catch(e){labs=[]} function val(id){let n=parseFloat(document.getElementById(id).value);return Number.isFinite(n)?n:null} function fmt(n,d=2){return Number.isFinite(n)?Number(n).toFixed(d):'not entered'} function renderLabs(){let box=document.getElementById('labLog');if(!labs.length){box.textContent='No locally saved lab trend points.';return}let rows=[...labs].sort((a,b)=>a.date.localeCompare(b.date)).map(x=>`${x.date}: Cr ${fmt(x.creat)}, eGFR ${fmt(x.egfr,0)}, ALT ${fmt(x.alt,0)}, AST ${fmt(x.ast,0)}, ALP ${fmt(x.alp,0)}, bili ${fmt(x.bili)}`).join('<br>');box.innerHTML='<b>Saved local points</b><br>'+rows} function addLab(){let x={date:document.getElementById('labDate').value||new Date().toISOString().slice(0,10),creat:val('labCreat'),egfr:val('labEgfr'),alt:val('labAlt'),ast:val('labAst'),alp:val('labAlp'),bili:val('labBili')};if(Object.entries(x).filter(([k,v])=>k!=='date'&&v!==null).length===0){document.getElementById('status').textContent='Enter at least one laboratory value before saving a trend point.';return}labs.push(x);labs=labs.sort((a,b)=>a.date.localeCompare(b.date));localStorage.setItem('lungrx_lab_trends',JSON.stringify(labs));renderLabs();renderCompare();document.getElementById('status').textContent='Local lab trend point saved. No clinical interpretation or dose calculation was performed.'} function clearLabs(){labs=[];localStorage.removeItem('lungrx_lab_trends');renderLabs();renderCompare();document.getElementById('status').textContent='Local lab trend log cleared from this browser.'} function labTrend(key,label,unit){let a=[...labs].filter(x=>Number.isFinite(x[key])).sort((x,y)=>x.date.localeCompare(y.date));if(!a.length)return `${label}: no logged values`;let last=a[a.length-1],prev=a.length>1?a[a.length-2]:null;let delta=prev?last[key]-prev[key]:null;return `${label}: ${fmt(last[key],key==='creat'||key==='bili'?2:0)} ${unit}${delta===null?' (one point)':` (${delta>0?'+':''}${fmt(delta,key==='creat'||key==='bili'?2:0)} from ${prev.date})`}`} function labPrompts(){let p=[],last=[...labs].sort((a,b)=>a.date.localeCompare(b.date)).at(-1);if(!last)return p;let prior=[...labs].filter(x=>x.date<last.date).sort((a,b)=>a.date.localeCompare(b.date)).at(-1);if(Number.isFinite(last.creat)&&Number.isFinite(prior?.creat)&&last.creat>prior.creat)p.push('Creatinine increased compared with the prior logged point. Verify timing, hydration, assay units, baseline function, and clinician review.');if(Number.isFinite(last.egfr)&&Number.isFinite(prior?.egfr)&&last.egfr<prior.egfr)p.push('eGFR decreased compared with the prior logged point. Confirm the estimating method, patient context, and current product-specific renal guidance.');if(Number.isFinite(last.alt)&&Number.isFinite(prior?.alt)&&last.alt>prior.alt)p.push('ALT increased compared with the prior logged point. Review the full liver panel, baseline, symptoms, concomitant drugs, and current labeling.');if(Number.isFinite(last.ast)&&Number.isFinite(prior?.ast)&&last.ast>prior.ast)p.push('AST increased compared with the prior logged point. Interpret with the full clinical context because AST is not liver-specific.');if(Number.isFinite(last.bili)&&Number.isFinite(prior?.bili)&&last.bili>prior.bili)p.push('Bilirubin increased compared with the prior logged point. Review fractionation, hemolysis, cholestasis, and clinical context with a clinician.');return p} ''' assert anchor2 in s s=s.replace(anchor2,lab_js+anchor2,1) # Make init display any stored lab values. s=s.replace("function init(){viewer=$3Dmol.createViewer('viewer',{backgroundColor:'#061018'});renderCatalog();renderQueue();renderCompare();}","function init(){viewer=$3Dmol.createViewer('viewer',{backgroundColor:'#061018'});renderCatalog();renderQueue();renderLabs();renderCompare();}") # Insert trends and trend prompts in safety-rendering section. needle="""let c=ctx(),summary=`Age group: ${c.age==='unspecified'?'not specified':c.age}; weight: ${Number.isFinite(c.w)?c.w+' kg':'not entered'}; gestational age: ${Number.isFinite(c.ga)?c.ga+' weeks':'not entered'}; postnatal age: ${Number.isFinite(c.pna)?c.pna+' days':'not entered'}; renal status: ${c.renal}; eGFR/CrCl reference: ${Number.isFinite(c.egfr)?c.egfr+' mL/min/1.73 m²':'not entered'}; hepatic status: ${c.hepatic}; liver-test concern: ${c.liver}`;document.getElementById('safety').innerHTML=""" replacement="""let c=ctx(),summary=`Age group: ${c.age==='unspecified'?'not specified':c.age}; weight: ${Number.isFinite(c.w)?c.w+' kg':'not entered'}; gestational age: ${Number.isFinite(c.ga)?c.ga+' weeks':'not entered'}; postnatal age: ${Number.isFinite(c.pna)?c.pna+' days':'not entered'}; renal status: ${c.renal}; eGFR/CrCl reference: ${Number.isFinite(c.egfr)?c.egfr+' mL/min/1.73 m²':'not entered'}; hepatic status: ${c.hepatic}; liver-test concern: ${c.liver}`;let lt=['Creatinine: '+labTrend('creat','', 'mg/dL'),'eGFR: '+labTrend('egfr','', 'mL/min'),'ALT: '+labTrend('alt','', 'U/L'),'AST: '+labTrend('ast','', 'U/L'),'ALP: '+labTrend('alp','', 'U/L'),'Bilirubin: '+labTrend('bili','', 'mg/dL')];let lp=labPrompts();document.getElementById('safety').innerHTML=""" assert needle in s s=s.replace(needle,replacement,1) # Add the lab trends and prompts after entered-context notice before drug notices. needle2="""'<h2>Safety prompts</h2><p class=\"sub\">High-level patient-context screening only. No dosage, regimen, or clinical eligibility decision is generated.</p><div class=\"notice\"><b>Entered context</b><br>'+summary+'</div>'+(a.length?""" replacement2="""'<h2>Safety prompts</h2><p class=\"sub\">High-level patient-context screening only. No dosage, regimen, or clinical eligibility decision is generated.</p><div class=\"notice\"><b>Entered context</b><br>'+summary+'</div><div class=\"notice\"><b>Local lab trend summary</b><br>'+lt.join('<br>')+(lp.length?'<ul style=\"margin:7px 0 0;padding-left:18px\">'+lp.map(z=>'<li>'+z+'</li>').join('')+'</ul>':'')+'</div>'+(a.length?""" assert needle2 in s s=s.replace(needle2,replacement2,1) p.write_text(s) print('lab trend tracker added') PY cp "/tmp/workspace/lungrx/src/index.html" "/tmp/workspace/lungrx/output/index.html" python - <<'PY' from pathlib import Path s=Path('/tmp/workspace/lungrx/output/index.html').read_text() for term in ['Kidney & liver lab trend log','id="labCreat"','function addLab()','function labTrend(','Local lab trend summary','lungrx_lab_trends']: assert term in s,term print('verified lab-trend components') PY