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drug-discovery

Query ChEMBL for bioactive compounds and compute drug-likeness metrics.

Updated May 2, 2026
Search Tags:#ChEMBL#drug-discovery#ADMET#chemoinformatics#lead-optimization#OpenFDA
One-click install
npx skills add https://github.com/AlvaroBiano/hermes-agent --skill drug-discovery-alvarobiano
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/AlvaroBiano/hermes-agent/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/AlvaroBiano/hermes-agent --skill drug-discovery-alvarobiano

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Pharmaceutical researchers need to rapidly identify bioactive compounds, evaluate drug-likeness, and interpret safety profiles across multiple sources to support decision-making in drug discovery.

Core Features & Use Cases

  • Bioactive compound search on ChEMBL to identify candidates by target, activity, or molecule name.
  • Drug-likeness evaluation using Lipinski Ro5, QED, TPSA, and synthetic accessibility via OpenFDA and PubChem data.
  • Drug interaction and safety profiling through OpenFDA drug-label data and OpenTargets associations for lead optimization scenarios.
  • Use Case: A medicinal chemistry project to shortlist molecules with favorable Ro5+Veber profiles and assess ADMET risk for lead progression.

Quick Start

Ask the assistant to search ChEMBL for a target and retrieve top bioactive compounds, then evaluate their drug-likeness and ADMET properties.

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-likeness and ADMET properties for bioactive compounds?▼

Evaluate drug-likeness and ADMET properties by querying ChEMBL for bioactive compounds, then computing Lipinski Ro5, QED, TPSA, and synthetic accessibility metrics using integrated OpenFDA and PubChem data.

What's the best way to search ChEMBL for targets and retrieve bioactive compounds?▼

Search ChEMBL by specifying a target, activity, or molecule name to retrieve top bioactive compounds, allowing you to identify candidates for medicinal chemistry projects and lead optimization.

Can I perform drug interaction and safety profiling using OpenFDA data?▼

Perform drug interaction and safety profiling by integrating OpenFDA drug-label data and OpenTargets associations, which supports lead optimization scenarios and ADMET risk assessment.

Do I need external dependencies to run chemoinformatics analysis for lead optimization?▼

No external dependencies are required for chemoinformatics analysis, as the workflow uses included scripts and references to enforce best-practice data provenance and citation across ChEMBL, OpenFDA, and PubChem.

How does lead optimization handle Ro5 and Veber profiles for shortlisting molecules?▼

Lead optimization shortlists molecules with favorable Ro5 and Veber profiles by computing drug-likeness metrics and assessing ADMET risk to support progression decisions in medicinal chemistry projects.

When should I not use an AI-powered drug discovery workflow for medicinal chemistry?▼

Avoid using AI-powered drug discovery workflows when your research requires real-time laboratory assay data or proprietary internal compound libraries, as this approach relies on public ChEMBL, OpenFDA, and PubChem sources.

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