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drug-discovery

Automate pharmaceutical research by querying ChEMBL, PubChem, OpenFDA, and OpenTargets APIs.

2|1|Updated Jul 14, 2026
Search Tags:#bioactivity#cheminformatics#chemistry#drug-discovery#pharmacology#admet
One-click install
npx skills add https://github.com/heysuhas/hermes_cli --skill drug-discovery-heysuhas
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/heysuhas/hermes_cli/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/heysuhas/hermes_cli --skill drug-discovery-heysuhas

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 scientific databases.

Core Features & Use Cases

  • Bioactive Compound Search: Query the ChEMBL database to find compounds by target, activity, or name.
  • Drug-Likeness Assessment: Evaluate molecules against Lipinski's Rule of Five and Veber's rules to predict oral bioavailability.
  • Safety & Interaction Lookup: Check drug-drug interactions and adverse event reports using OpenFDA data.
  • Use Case: A medicinal chemist can quickly screen a list of candidate molecules for Ro5 violations and check for potential hERG cardiac toxicity risks before proceeding to synthesis.

Quick Start

Use the drug-discovery skill to analyze the drug-likeness and ADMET profile of a specific molecule by providing its name to the screening tool.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I automate bioactivity data retrieval for drug discovery across multiple scientific databases?▼

You can automate bioactivity data retrieval by interfacing with public scientific APIs like ChEMBL, PubChem, and OpenTargets to search compounds by target or activity, streamlining fragmented manual database searches into a single workflow.

Can I calculate molecular properties and assess drug-likeness using Lipinski's Rule of Five?▼

Yes, you can calculate molecular properties and evaluate drug-likeness by screening candidate molecules against Lipinski's Rule of Five and Veber's rules to predict oral bioavailability before proceeding to synthesis.

What is the best way to check drug-drug interactions and adverse event reports?▼

The best way to check drug-drug interactions and adverse event reports is by querying OpenFDA data, which allows you to look up clinical safety assessments and potential toxicity risks like hERG cardiac toxicity.

Do I need Python 3 and curl to query public scientific APIs for ADMET profiles?▼

Yes, you need standard Python 3 and curl to interface with public scientific APIs for real-time data retrieval when assessing the ADMET profile and drug-likeness of specific molecules.

How does integrating OpenTargets and OpenFDA data facilitate pharmacology research?▼

Integrating OpenTargets and OpenFDA data facilitates pharmacology research by combining clinical safety assessment, adverse event reporting, and target identification to provide a comprehensive view of candidate molecules.

Are there limitations to using public scientific APIs for cheminformatics and clinical safety assessments?▼

Limitations of using public scientific APIs for cheminformatics include reliance on real-time data retrieval from external sources like ChEMBL and OpenFDA, which requires consistent network connectivity and standard Python 3 environments.

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