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drug-discovery

Query ChEMBL, PubChem, OpenFDA, and OpenTargets for bioactivity and safety data.

Updated Jul 13, 2026
Search Tags:#research#bioinformatics#cheminformatics#chemistry#drug-discovery#pharmacology
One-click install
npx skills add https://github.com/zeronx798/demo-hermes-agent --skill drug-discovery-zeronx798
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/zeronx798/demo-hermes-agent/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/zeronx798/demo-hermes-agent --skill drug-discovery-zeronx798

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires curl, python3, and includes scripts (resource) and references (resource) components.

What problem does it solve?

This skill streamlines complex medicinal chemistry and pharmacology workflows by automating the retrieval of bioactivity data, drug-likeness assessments, and safety profiles.

Core Features & Use Cases

  • Bioactive Compound Search: Query the ChEMBL database to find compounds by target or activity.
  • 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 researcher can quickly screen a list of candidate molecules for Ro5 compliance and check for known clinical safety liabilities without manual database searching.

Quick Start

Use the drug-discovery skill to analyze the drug-likeness of aspirin and check for its known drug interactions.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I automate drug-likeness screening for candidate molecules?▼

You can check drug-drug interactions and adverse events by leveraging this skill to query the OpenFDA database. It automates clinical safety lookups, retrieving reported adverse events and interaction data without manual database searching.

How do I retrieve bioactivity data for a specific target from ChEMBL?▼

Drug-likeness analysis evaluates molecules against Lipinski's Rule of Five and Veber's rules to predict oral bioavailability. It calculates molecular properties automatically to determine if a compound meets standard pharmaceutical screening criteria.

Do I need python3 and curl installed to run pharmacology workflows?▼

Yes, you need both python3 and curl installed to execute API-driven property calculations and data retrieval. These dependencies are required for the skill to query external databases like PubChem, OpenTargets, and OpenFDA.

What's the best way to find clinical safety profiles and adverse events for a drug?▼

You can check drug-drug interactions and adverse events by leveraging this skill to query the OpenFDA database. It automates clinical safety lookups, retrieving reported adverse events and interaction data without manual database searching.

Can I query PubChem and OpenTargets for pharmaceutical research tasks?▼

Yes, you can query PubChem and OpenTargets alongside ChEMBL and OpenFDA. The skill integrates these databases to automate bioactive compound searching, drug-likeness screening, and clinical safety analysis for medicinal chemistry workflows.

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