drug-team

Meta-skill that orchestrates a team of specialized AI agents for drug design.

Overview

• Purpose: Designs novel drug candidates for a given target/indication with constraints (e.g., "Design drug for pain relief, logP<3").
• Agents:
  1. Chem Synth (uses chemistry-query skill): Proposes molecular scaffolds and synthesis routes.
  2. Synth Notebook (uses synth-notebook skill): Visualizes routes, optimizes yields, checks safety.
  3. Lab Inventory (uses lab-inventory skill): Checks stock for reagents, estimates costs.
  4. ADMET: Predicts QED, SA, logP, TPSA, pKa using RDKit/ML proxies.
  5. Tox: Checks PAINS, Brenk alerts, Ames test.
  6. Pharm: Evaluates target binding affinity (docking proxy via web/tools).
  7. Patent Scout (uses patent_scout.py): Scans for prior art patents, computes novelty score, checks for blocking patents via web searches.
• Coordination: Iterative polling and messaging between agents to refine candidates.
• Output: Table of top 3 molecules (SMILES, route, scores) + visualizations (e.g., mol images).

Triggers

• drug design
• design drug
• painkiller
• drug synthesis
• synth pharm
• design molecule
• "low tox" drug
• inventory-aware design
• design with stock check
• check stock for synthesis
• patent
• novelty
• prior art

Usage

When triggered, runs scripts/orchestrate.py \"{user_query}\" .

Integration

• Integrates chemistry-query for initial scaffolds and routes.
• Uses synth-notebook for route visualization, yield optimization, and safety checks.
• Incorporates lab-inventory for reagent stock checking and cost estimation.
• Ranks candidates including feasibility scores based on yield, safety (with SDS scans for route chemicals, risk scores, and alerts), and inventory availability.
• Post-design patent scouting to include novelty scores and blocking status in candidate ranking ("High novelty: no blocking patents").

Dependencies

• RDKit (installed)
• chemistry-query skill (exists)
• synth-notebook skill
• lab-inventory skill
• Matplotlib/Plotly for viz
• OpenClaw subagent spawning
• beautifulsoup4 for patent_scout scraping