pharmaclaw-tox-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

• SMILES input → RDKit descriptor calculation → Rule-based screening