AI-Powered Drug Discovery & Catalyst Design
Generate molecular insights · Design novel catalysts & ligands · Analyze ADME & toxicology · Synthesize retrosynthesis routes · Monitor safety signals — 7 chained AI agents on OpenClaw.
The accessible entry point to computational chemistry — no $100K software license, no PhD required.
End-to-end drug discovery in one pipeline. From SMILES input to polished report — Chemistry, Catalyst Design, ADME, Synthesis Planning, Toxicology, IP Analysis, Market Intelligence, and PDF Export. No black box: OpenClaw transparency, real-time data from PubChem, openFDA, and RDKit.
Tools like Schrödinger and ChemAxon cost $30K–$500K/year and require specialized training. PharmaClaw gives researchers the same core workflows — for free or $49/mo — powered by AI agents anyone can run.
PubChem queries, RDKit properties, retrosynthesis routes with feasibility scoring. SMILES in, actionable chemistry out.
Organometallic catalyst recommendation + novel ligand design. Pd, Ru, Rh, Ir, Ni, Cu across 28 reaction types. Steric, electronic, and bioisosteric ligand optimization via RDKit.
NEW80+ ADME properties, Lipinski/Veber rules, hERG risk, hepatotoxicity flags, FAERS adverse event monitoring.
FTO analysis, bioisostere suggestions, patent landscape, market trends, and competitive intelligence reports.
Input SMILES
Chemistry
Pharmacology
Toxicology
Synthesis
Catalyst
IP Check
Market Intel
Report
Input SMILES
Chemistry
Pharmacology
Toxicology
Synthesis
Catalyst Design NEW
IP Check
Market Intel
Report
Each stage is a specialized AI agent. Chain them all in one command — or run individually.
🔒 Pro users get: Compound Comparison · PDF Export · Batch Mode · Synthesis Planning
Compare candidates, export team-ready PDFs, analyze up to 500 compounds, and plan retrosynthesis routes.
See Pro Plans →Unlock powerful workflows built for discovery teams.
Compare 2–5 SMILES side-by-side with ranked analysis across molecular properties, ADME, safety, and IP. Pick winners faster.
Color-coded reports with 2D structure images, ADME tables, safety flags, and synthesis routes. One click to team-ready PDF.
Upload a CSV of 1–500 compounds for parallel analysis. Get aggregated results with per-compound scoring and CSV/PDF output.
AI-powered retrosynthesis with multi-step route proposals, feasibility scoring, reagent availability, and estimated yields.
80+ computed properties including CYP inhibition, BBB permeability, plasma protein binding, Pgp substrate prediction, and bioavailability scoring.
Monitor drugs via FAERS safety signals with automated alerts. Coming soon: patent expiry watches and PubChem new-compound tracking.
| Property | Compound A | Compound B | Compound C |
|---|---|---|---|
| MW | 315.7 | 206.3 | 560.6 |
| LogP | 4.0 | 3.97 | 4.0 |
| TPSA | 38.3 | 37.3 | 102.0 |
| HBD / HBA | 1 / 5 | 1 / 3 | 1 / 7 |
| Lipinski | ✅ Pass | ✅ Pass | ⚠️ 1 violation |
| FAERS Signals | Psychiatric 22% | GI bleed 28% | Hepatotox 20% |
See what happens when you ask PharmaClaw: "Create a novel lung cancer drug"
"Create a novel lung cancer drug"
One sentence. That's all it takes.
29,206 adverse event reports analyzed for osimertinib
6,134 diarrhoea reports across EGFR class — identified as #1 safety concern
Rash (3,667 reports) identified as #2 unmet need
Live FDA FAERS data — not simulated, not cached.
Strategy: Chloroacetamide warhead (less reactive)
Why: Targets the #2 adverse event (rash)
Strategy: N-methylpiperazine side chain
Why: Targets the #1 adverse event (diarrhoea)
Strategy: Difluoromethoxy group
Note: Higher MW pushes Lipinski borderline
Why: Extended half-life for once-daily dosing
| Compound | MW | LogP | QED | Lipinski | Score |
|---|---|---|---|---|---|
| Gefitinib | 446.9 | 4.28 | 0.518 | Pass | 0.518 |
| Erlotinib | 395.5 | 4.45 | 0.508 | Pass | 0.508 |
| Afatinib | 486.0 | 4.39 | 0.457 | Pass | 0.457 |
| PharmaClaw-2 ⭐ | 497.6 | 4.26 | 0.369 | Pass | 0.369 |
| Osimertinib | 499.6 | 4.51 | 0.311 | Pass | 0.311 |
PharmaClaw-2 recommended for advancement
Best balance of drug-likeness, synthetic feasibility, and rationale for reduced GI toxicity.
Next: molecular docking against EGFR (PDB: 6JX0)
This entire analysis took 3 minutes and cost less than $0.04 in compute.
Freemium to Enterprise.
$0
$29/mo founding member
$49/mo
Custom
PharmaClaw is a suite of 7 AI agents built on OpenClaw, designed for drug discovery teams. They chain together PubChem data, RDKit cheminformatics, FAERS adverse event intel, ADME/PK profiling, toxicology screening, synthesis planning, and IP/patent analysis into unified workflows.
Agents accept SMILES strings, drug names, PubChem CIDs, and natural language queries. The Chemistry Query agent resolves names to structures automatically via PubChem. You can chain outputs between agents seamlessly.
Yes! The Free tier includes Chemistry Query and Pharmacology agents with demo reports. Pro ($49/mo, $29/mo for founding members) unlocks all 7 agents, multi-agent chaining, compound comparison, batch mode, synthesis planning, PDF exports, watch lists, and API access. Enterprise plans are available for teams needing on-prem deployment.
Absolutely. PharmaClaw agents are open-source OpenClaw skills. Install them from ClawHub (clawhub install chemistry-query) and run on your own infrastructure. You bring your own LLM API key.
Agent chaining lets you pipe the output of one agent into the next. For example: enter a SMILES string → Chemistry Query identifies the compound → Pharmacology profiles ADME → Toxicology flags alerts → Synthesis plans routes → IP checks patents → Market Intel finds trends — all in one workflow. This is a Pro feature.
PharmaClaw agents query authoritative sources in real-time: PubChem, openFDA FAERS, and patent databases. RDKit computations are deterministic. AI-generated insights (synthesis planning, IP suggestions) should be validated by domain experts before use in regulatory contexts.
Synthesis planning uses AI-powered retrosynthesis to break down a target molecule into commercially available precursors. PharmaClaw proposes multi-step synthetic routes, scores each for feasibility (yield estimates, reagent availability, reaction complexity), and suggests alternative pathways. This helps medicinal chemists evaluate synthetic accessibility before committing lab resources.
Watch lists let you monitor drugs for new safety signals. PharmaClaw scans the FDA FAERS database for new adverse event reports on your watched compounds and sends alerts when significant changes are detected — new signal spikes, serious outcomes, or emerging reaction patterns. Coming soon: patent expiry monitoring and PubChem new-compound watches.
We're here to help you get the most out of PharmaClaw.