PharmaClaw Toxicology Agent

---

name: pharmaclaw-tox-agent

description: Toxicology Agent for pharma drug safety profiling from SMILES. Computes RDKit ADMET descriptors (logP, TPSA, MW, HBD, HBA, rotatable bonds), Lipinski Rule of Five violations, Veber rule checks, QED drug-likeness score, and PAINS substructure alerts. Outputs risk classification (Low/Medium/High) with full property report. Chains from Chemistry Query (receives SMILES) and feeds into IP Expansion for safer derivative suggestions. Triggers on tox, toxicology, safety, ADMET, hepatotox, carcinogen, risk, PAINS, drug safety, Lipinski, Veber, QED.

---

# PharmaClaw Toxicology Agent

Overview

Predictive toxicology and drug safety profiling agent for the PharmaClaw pipeline. Screens drug candidates via RDKit descriptors, rule-based filters (Lipinski Ro5, Veber), QED scoring, and PAINS alerts to flag safety risks early in the discovery process.

Quick Start

# Analyze a compound
python scripts/tox_agent.py "CC(=O)Nc1ccc(O)cc1"

# Default (ethanol)
python scripts/tox_agent.py

Capabilities

| Check | Method | Threshold |

|-------|--------|-----------|

| Lipinski Ro5 | MW, LogP, HBD, HBA | MW>500, LogP>5, HBD>5, HBA>10 |

| Veber Rules | TPSA, Rotatable Bonds | TPSA>140, RotB>10 |

| QED Score | RDKit QED module | 0-1 (higher = more drug-like) |

| PAINS Alerts | Substructure matching | Known assay interference patterns |

| Ring Analysis | Aromatic/total ring count | Complexity indicator |

Decision Tree

Output Format

{
  "lipinski_viol": 0,
  "veber_viol": 0,
  "qed": 0.737,
  "pains": 0,
  "risk": "Low",
  "props": {
    "mw": 151.2,
    "logp": 1.02,
    "tpsa": 49.3,
    "hbd": 2,
    "hba": 2,
    "rotb": 1,
    "rings": 1,
    "arom": 1
  }
}

Risk Classification

Chain Integration

Dependencies

Scripts

Limitations