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markwang2658
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drug-discovery

Identify and analyze bioactive compounds using ChEMBL, PubChem, OpenFDA, and OpenTargets.

31|3|Updated May 7, 2026
Search Tags:#cheminformatics#pubchem#drug-discovery#chembl#opentargets#openfda#admet
One-click install
npx skills add https://github.com/markwang2658/hermes-windows-native --skill drug-discovery-markwang2658
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/markwang2658/hermes-windows-native/tree/main/hermes-agent/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/markwang2658/hermes-windows-native --skill drug-discovery-markwang2658

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Streamline early-stage drug discovery by combining public bioactivity resources to identify and evaluate potential bioactive compounds.

Core Features & Use Cases

  • Targeted search and bioactivity retrieval against kinases and targets (ChEMBL) to surface candidate molecules.
  • Property profiling and drug-likeness assessment using PubChem data to enable quick screening.
  • Safety considerations and target-disease context via OpenFDA interactions and OpenTargets associations to prioritize safe, relevant leads.
  • Real-world scenario: for a target like EGFR, surface top candidates with activity metrics and key physicochemical properties to guide experimental validation.

Quick Start

Use the drug discovery skill to query ChEMBL for the EGFR target and list the top active compounds with their pChEMBL values.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I find bioactive compounds for drug discovery using public databases?▼

To find bioactive compounds for drug discovery, you can search public bioactivity databases like ChEMBL for target-specific molecules and retrieve their pChEMBL values to identify top candidates.

Can I assess drug-likeness and physicochemical properties using PubChem data?▼

Yes, you can assess drug-likeness by fetching PubChem properties for your candidate compounds, enabling quick screening of their physicochemical profiles during early-stage drug discovery.

How do I check OpenFDA interactions for safety considerations in drug discovery?▼

You can explore OpenFDA interactions to evaluate safety considerations for your candidate compounds, helping prioritize safe and relevant leads for further experimental validation.

What's the best way to find target-disease associations for kinase targets?▼

The best way to find target-disease associations is querying OpenTargets with free endpoints, which provides disease context for targets like EGFR to guide drug discovery prioritization.

Do I need API keys to query ChEMBL, PubChem, OpenFDA, and OpenTargets?▼

No, you do not need API keys because the drug discovery skill queries ChEMBL, PubChem, OpenFDA, and OpenTargets using their free public endpoints to retrieve bioactivity and property data.

How does comparing compound properties across bioactivity databases work?▼

Comparing compound properties works by retrieving pChEMBL values from ChEMBL, fetching PubChem physicochemical properties, and cross-referencing OpenFDA and OpenTargets data to prioritize leads.

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