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pharmaclaw-pharmacology-agent

Pharmacology agent for ADME/PK profiling of drug candidates from SMILES. Computes drug-likeness (Lipinski Ro5, Veber rules), QED, SA Score, ADME predictions (BBB permeability, aqueous solubility, GI absorption, CYP3A4 inhibition, P-gp substrate, plasma protein binding), and PAINS alerts. Chains from chemistry-query for SMILES input. Triggers on pharmacology, ADME, PK/PD, drug likeness, Lipinski, absorption, distribution, metabolism, excretion, BBB, solubility, bioavailability, lead optimization, drug profiling.

skill-install — Terminal

Install via CLI (Recommended)

clawhub install openclaw/skills/skills/cheminem/pharmaclaw-pharmacology-agent

Download Source Code (.zip)

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"}'

# Chain from chemistry-query output
exec python scripts/chain_entry.py --input-json '{"smiles": "<canonical_smiles>", "context": "from_chemistry"}'

Scripts

`scripts/chain_entry.py`

Main entry point. Accepts JSON with smiles field, returns full pharmacology profile.

Input:

{"smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C", "context": "user"}

Output schema:

{
  "agent": "pharma-pharmacology",
  "version": "1.1.0",
  "smiles": "<canonical>",
  "status": "success|error",
  "report": {
    "descriptors": {"mw": 194.08, "logp": -1.03, "tpsa": 61.82, "hbd": 0, "hba": 6, "rotb": 0, "arom_rings": 2, "heavy_atoms": 14, "mr": 51.2},
    "lipinski": {"pass": true, "violations": 0, "details": {...}},
    "veber": {"pass": true, "tpsa": {...}, "rotatable_bonds": {...}},
    "qed": 0.5385,
    "sa_score": 2.3,
    "adme": {
      "bbb": {"prediction": "moderate", "confidence": "medium", "rationale": "..."},
      "solubility": {"logS_estimate": -1.87, "class": "high", "rationale": "..."},
      "gi_absorption": {"prediction": "high", "rationale": "..."},
      "cyp3a4_inhibition": {"risk": "low", "rationale": "..."},
      "pgp_substrate": {"prediction": "unlikely", "rationale": "..."},
      "plasma_protein_binding": {"prediction": "moderate-low", "rationale": "..."}
    },
    "pains": {"alert": false}
  },
  "risks": [],
  "recommend_next": ["toxicology", "ip-expansion"],
  "confidence": 0.85,
  "warnings": [],
  "timestamp": "ISO8601"
}

ADME Prediction Rules

Read Full Documentation on GitHub

Metadata

Author@cheminem

Stars3875

Updated2026-04-07

View Author Profile

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Add to Configuration

Paste this into your clawhub.json to enable this plugin.

{
  "plugins": {
    "official-cheminem-pharmaclaw-pharmacology-agent": {
      "enabled": true,
      "auto_update": true
    }
  }
}

Safety NoteClawKit audits metadata but not runtime behavior. Use with caution.

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