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drug-discovery

Query ChEMBL, PubChem, OpenFDA, and OpenTargets to evaluate drug-like compounds.

Updated Aug 27, 2026
Search Tags:#chemistry#pubchem#drug-discovery#chembl#opentargets#openfda#ro5
One-click install
npx skills add https://github.com/wwwillott/jobnimbus --skill drug-discovery-wwwillott
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/wwwillott/jobnimbus/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/wwwillott/jobnimbus --skill drug-discovery-wwwillott

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Pharmaceutical researchers need a fast, integrated way to find bioactive compounds, predict drug-likeness, assess safety signals, and prioritize leads using public data sources.

Core Features & Use Cases

  • Bioactive compound search using ChEMBL for targets and activity data
  • Drug-likeness calculation and property estimation (Ro5, Veber, TPSA, QED) for lead profiling
  • Safety screening and drug interaction checks via OpenFDA and OpenTargets
  • ADMET interpretation and lead-optimization support to accelerate decision-making

Quick Start

Analyze a target like EGFR and return top ChEMBL hits with Ro5/Veber compliance and safety summaries.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I evaluate drug-like compounds using Lipinski Ro5 and Veber rules?▼

To evaluate drug-like compounds, retrieve raw molecular properties and calculate Lipinski Ro5 and Veber rule compliance to generate structured chemical insights for lead profiling and downstream decision-making.

How do I find bioactive compounds for a specific protein target using ChEMBL?▼

Finding bioactive compounds involves querying ChEMBL for targets and activity data to support target-driven hit discovery, returning top hits with associated activity measurements for medicinal chemistry workflows.

Can I check drug safety signals and interactions using OpenFDA and OpenTargets?▼

Yes, you can perform safety screening and drug interaction checks by querying OpenFDA and OpenTargets to generate safety summaries and evaluate safety signals for bioactive compounds.

What is the best way to prioritize medicinal chemistry leads with public data sources?▼

Prioritizing medicinal chemistry leads is best done by integrating ChEMBL, PubChem, OpenFDA, and OpenTargets queries to assess ADMET properties, drug-likeness, and safety signals for optimized decision-making.

Does this drug discovery approach work for ADMET interpretation and lead optimization?▼

Yes, this approach supports ADMET interpretation and lead-optimization by combining property prediction with safety signal evaluation to accelerate pharmaceutical research decisions.

When should I not use public data sources for drug discovery?▼

Public data sources may not be suitable when you need proprietary compound libraries, novel unpublished targets, or highly specific internal assay data that exceeds the scope of open databases like ChEMBL and PubChem.

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