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Tommy-yw
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drug-discovery

Search ChEMBL for bioactive compounds and calculate drug-likeness.

539|39|Updated May 1, 2026
Search Tags:#research#drug discovery#cheminformatics#pharmacology#bioactive compounds
One-click install
npx skills add https://github.com/Tommy-yw/RunbookHermes --skill drug-discovery-tommy-yw
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/Tommy-yw/RunbookHermes/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/Tommy-yw/RunbookHermes --skill drug-discovery-tommy-yw

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

This Skill simplifies drug discovery workflows by providing access to bioactive compounds, calculating drug-likeness, and looking up drug-drug interactions.

Core Features & Use Cases

  • Bioactive Compound Search: Search for compounds in ChEMBL and retrieve bioactivity data.
  • Drug-Likeness Calculation: Assess drug-likeness using Lipinski Ro5 and Veber rules.
  • Drug Interaction & Safety Lookup: Lookup drug interactions and safety information via OpenFDA.
  • Use Case: Use this Skill to quickly identify potential bioactive compounds for a new drug target and assess their likelihood of being orally bioavailable.

Quick Start

Search for bioactive compounds targeting "EGFR" and retrieve their bioactivity data.

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 like EGFR?▼

To search for bioactive compounds targeting EGFR, you can use this Skill to query the ChEMBL API and retrieve associated bioactivity data for potential drug candidates.

How can I calculate drug-likeness for bioactive compounds?▼

You can calculate drug-likeness for bioactive compounds by applying Lipinski Ro5 and Veber rules, which assess molecular properties to predict oral bioavailability.

How do I check drug-drug interactions and safety information?▼

To check drug-drug interactions and safety information, this Skill utilizes the OpenFDA API to lookup potential adverse effects and interactions for queried compounds.

Do I need Python and curl to perform drug discovery analysis?▼

Yes, you need Python3 and curl installed in your environment to execute the scripts that query PubChem, ChEMBL, and OpenFDA APIs for drug discovery analysis.

What is the best way to assess oral bioavailability during drug discovery?▼

Assessing oral bioavailability during drug discovery involves calculating drug-likeness using Lipinski Ro5 and Veber rules to evaluate molecular weight, lipophilicity, and hydrogen bonding.

Can I retrieve bioactivity data from PubChem for clinical pharmacology research?▼

Yes, you can retrieve bioactivity data from PubChem and ChEMBL APIs to support clinical pharmacology research and identify potential bioactive compounds for new targets.

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