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drug-discovery

Integrate ChEMBL, PubChem, OpenFDA, and OpenTargets data to automate pharmaceutical research workflows.

Updated Jun 25, 2026
Search Tags:#research#bioactivity#cheminformatics#chemistry#drug-discovery#pharmacology
One-click install
npx skills add https://github.com/Rheasilvia/hermes-desktop --skill drug-discovery-rheasilvia
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/Rheasilvia/hermes-desktop/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/Rheasilvia/hermes-desktop --skill drug-discovery-rheasilvia

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

This skill streamlines the complex process of drug discovery by automating the retrieval of bioactivity data, calculating molecular properties, and assessing drug-likeness, which typically requires manual searching across multiple fragmented databases.

Core Features & Use Cases

  • Bioactivity Search: Query the ChEMBL database to find compounds associated with specific biological targets.
  • Drug-Likeness Analysis: Evaluate molecules against Lipinski’s Rule of Five and Veber’s rules to predict oral bioavailability.
  • Safety & Interaction Lookup: Access OpenFDA data to identify potential drug-drug interactions and reported adverse events.
  • Use Case: A medicinal chemist can quickly analyze a lead compound's properties and potential metabolic liabilities to prioritize candidates for synthesis.

Quick Start

Use the drug-discovery skill to calculate the Lipinski Rule of Five properties for the molecule aspirin.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I search for compound bioactivity data across multiple pharmaceutical databases?▼

To search for compound bioactivity data, this skill automates querying the ChEMBL database for compounds associated with specific biological targets and integrates info from PubChem, OpenFDA, and OpenTargets.

How do I calculate molecular properties and assess drug-likeness for a lead compound?▼

To calculate molecular properties and assess drug-likeness, the skill evaluates molecules against Lipinski's Rule of Five and Veber's rules to predict oral bioavailability and identify potential metabolic liabilities.

Can I check drug-drug interactions and adverse events using OpenFDA data?▼

Yes, you can check drug-drug interactions and adverse events. The skill accesses OpenFDA data to identify potential interactions and reported adverse events for safety profiling.

Do I need Python and curl to query public scientific API endpoints for pharmacology research?▼

Yes, you need standard Python 3 and curl to query public scientific API endpoints. These dependencies are required to interface with ChEMBL, PubChem, OpenFDA, and OpenTargets for pharmacology research.

What is the best way to retrieve ADMET profiles and bioactivity data for medicinal chemistry tasks?▼

The best way to retrieve ADMET profiles and bioactivity data is using an automated workflow that integrates multiple public databases, streamlining medicinal chemistry tasks like property calculation and safety lookup.

Does the drug discovery skill work for prioritizing synthesis candidates?▼

Yes, the drug discovery skill works for prioritizing synthesis candidates. A medicinal chemist can quickly analyze a lead compound's properties and metabolic liabilities to prioritize candidates for synthesis.

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