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drug-discovery

Search bioactive compounds, calculate drug-likeness, and check drug interactions via ChEMBL, PubChem, and OpenFDA APIs.

Updated Jun 9, 2026
Search Tags:#research#drug discovery#drug-likeness#pharmacology#bioactive compound
One-click install
npx skills add https://github.com/zhouboyu-xreal/Hermes-Memory --skill drug-discovery-zhouboyu-xreal
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/zhouboyu-xreal/Hermes-Memory/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/zhouboyu-xreal/Hermes-Memory --skill drug-discovery-zhouboyu-xreal

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

This Skill unit simplifies drug discovery by providing a suite of tools for searching bioactive compounds, calculating drug-likeness, and looking up drug-drug interactions, empowering medicinal chemists and pharmacologists in their research.

Core Features & Use Cases

  • Bioactive Compound Search: Access and search the ChEMBL database for compounds by target, activity, or molecule name.
  • Drug-Likeness Calculation: Evaluate any molecule against established oral bioavailability rules using Lipinski's Rule of Five and Veber's Oral Bioavailability Rules.
  • Drug Interaction & Safety Lookup: Lookup drug-drug interactions and adverse events from the OpenFDA database.
  • Use Case: When designing a new molecule, use this Skill to search for bioactive compounds similar to it, calculate its drug-likeness, and check for potential drug interactions to assess its safety.

Quick Start

Search for bioactive compounds with pChEMBL value >= 7 targeting "EGFR".

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 bioactive compounds targeting a specific protein?▼

Calculate drug-likeness by evaluating molecules against established oral bioavailability rules like Lipinski's Rule of Five and Veber's Oral Bioavailability Rules. This helps determine if a compound is suitable for oral drug development.

How do I check drug-drug interactions and adverse events?▼

You can check drug-drug interactions and adverse events by looking up data from the OpenFDA database. This provides safety information to assess potential risks associated with combining specific pharmaceutical compounds.

Do I need curl and python3 to run drug discovery workflows?▼

Yes, you need curl and python3 installed in your environment to execute the scripts. These dependencies are required to automate API calls to ChEMBL, PubChem, and OpenFDA for compound research and interaction lookups.

What is the best way to evaluate a new molecule for drug discovery?▼

The best way to evaluate a new molecule is to search for similar bioactive compounds, calculate its drug-likeness using oral bioavailability rules, and check for potential drug interactions to assess its overall safety profile.

Can I use PubChem data for pharmacology research with this approach?▼

Yes, PubChem is one of the APIs employed alongside ChEMBL and OpenFDA to automate pharmaceutical research tasks. You can access compound data to support medicinal chemistry and pharmacology workflows.

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