pharma-pharmacology-agent_skill

Overview

This skill profiles drug candidates from a SMILES string to produce ADME/PK, drug-likeness, and safety assessments. It computes Lipinski and Veber rules, QED, SA Score, PAINS alerts, and a set of rule-based ADME predictions. Output is a structured JSON report ready for downstream chaining to toxicology or IP workflows.

How this skill works

The agent accepts canonical SMILES and calculates RDKit descriptors (MW, logP, TPSA, HBD/HBA, rotatable bonds, aromatic rings). It applies rule-based heuristics and published models (ESOL, Egan, Clark-like rules) to predict BBB permeability, solubility, GI absorption, CYP3A4 inhibition risk, P-gp substrate likelihood, and plasma protein binding. The result is a validated JSON schema with flags, rationales, confidence scores, and recommended next steps.

When to use it

• Initial in-silico triage of virtual screening hits or design ideas
• Lead optimization to flag ADME liabilities early
• Prioritizing compounds for experimental ADME assays
• Automated pipelines that chain chemistry output to pharmacology profiling
• Batch profiling of chemical libraries before resource allocation

Best practices

• Provide canonical or validated SMILES to avoid parsing errors
• Use profiles to prioritize experimental follow-up, not as sole decision criteria
• Combine with in-vitro assays for metabolism and permeability validation
• Interpret rule-based risks (CYP3A4, P-gp, PPB) as triage flags requiring lab confirmation
• Chain output to toxicology and IP-expansion agents for end-to-end assessment

Example use cases

• Profile a single hit from a docking campaign to check drug-likeness and solubility
• Scan a small library to identify molecules with likely high GI absorption and low CYP3A4 risk
• Prioritize analogs during lead optimization by balancing QED, SA Score, and BBB prediction
• Reject or flag PAINS-containing chemotypes before investing in synthesis or assays
• Feed chemistry-query SMILES output into this agent for automated pipeline continuation