drug-discovery

Identify drug-like compounds from ChEMBL, PubChem, and OpenFDA data.

Updated Aug 23, 2026

Search Tags:#cheminformatics #pubchem #drug-discovery #chembl #pharmacology #admet

Ready to run

npx skills add https://github.com/travelinman1013/leroys-agent --skill drug-discovery-travelinman1013

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/travelinman1013/leroys-agent/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/travelinman1013/leroys-agent --skill drug-discovery-travelinman1013

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) and references (resource) components.

What problem does it solve?

Pharmaceutical researchers often need to rapidly identify bioactive compounds for targets, evaluate drug-likeness, and assess safety using public data sources.

Core Features & Use Cases

Bioactive Compound Search (ChEMBL): Search ChEMBL by target or molecule to retrieve top compounds with activity data.
Molecule Property Lookup (PubChem): Fetch essential properties (MW, LogP, TPSA, HBD/HBA) for quick decision-making.
Drug-Likeness & Lead Optimization (Ro5 + Veber): Evaluate Ro5 and Veber compliance, flag liabilities, and suggest potential optimizations.
Safety & Drug Interactions (OpenFDA): Check for interaction signals and safety-related notes from FDA label data.
ADMET Context (References): Interpret ADMET profiles using the provided ADMET_REFERENCE guide to contextualize results.

Quick Start

Analyze a target like EGFR to identify bioactive candidates, evaluate their drug-likeness using Ro5 and Veber criteria, and assess potential safety concerns with OpenFDA data.

Frequently Asked Questions about drug-discovery

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I find bioactive compounds for a drug discovery target?▼

To find bioactive compounds for drug discovery, search public databases like ChEMBL by target to retrieve top compounds with activity data. This allows rapid identification of potential candidates for further evaluation.

How do I evaluate drug-likeness using Lipinski Ro5 and Veber rules?▼

Evaluate drug-likeness by computing MW, LogP, HBD, HBA, TPSA, and rotatable bonds, then checking compliance against Lipinski Ro5 and Veber rules to flag potential liabilities like high TPSA or hERG risk.

Can I check drug safety and interactions using OpenFDA data?▼

Yes, you can check drug safety and interactions using OpenFDA data by querying FDA label data for interaction signals and safety-related notes. This provides context for ADMET interpretations and potential drug interactions.

What is the best way to assess ADMET profiles for lead optimization?▼

Assess ADMET profiles for lead optimization by interpreting results using an ADMET reference guide alongside Ro5 and Veber compliance checks. This flags liabilities like high TPSA or hERG risk and suggests potential optimizations.

Does PubChem work with cheminformatics workflows for molecule property lookup?▼

Yes, PubChem works with cheminformatics workflows for molecule property lookup by fetching essential properties like MW, LogP, TPSA, HBD, and HBA. This provides quick decision-making data for evaluating drug-like compounds.

What are the limitations of using open bioactivity data for drug discovery?▼

Limitations of using open bioactivity data for drug discovery include relying solely on public sources like ChEMBL and PubChem, which may lack comprehensive coverage. ADMET interpretations require contextualization, and flagged liabilities like hERG risk need further validation.