Pharma Pharmacology Agent v2.0.0

Overview

Predictive pharmacology profiling for drug candidates. Combines ADMETlab 3.0 ML predictions (when available) with comprehensive RDKit descriptor-based models. Provides full ADME assessment, toxicity risk, druglikeness scoring, and risk flagging — all from a SMILES string.

Key capabilities:

• Drug-likeness: Lipinski Rule of Five, Veber oral bioavailability rules
• Scores: QED (Quantitative Estimate of Drug-likeness), SA Score (Synthetic Accessibility)
• ADME predictions: BBB permeability, aqueous solubility (ESOL), GI absorption (Egan), CYP3A4 inhibition risk, P-glycoprotein substrate, plasma protein binding
• Safety: PAINS (Pan-Assay Interference) filter alerts
• Risk assessment: Automated flagging of pharmacological concerns
• Standard chain output: JSON schema compatible with all downstream agents

Quick Start

# Profile a molecule from SMILES
exec python scripts/chain_entry.py --input-json '{"smiles": "CC(=O)Oc1ccccc1C(=O)O", "context": "user"}'