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drug-discovery

Query ChEMBL and PubChem to identify bioactive compounds and compute drug-likeness metrics.

Updated Apr 16, 2026
Search Tags:#bioactivity#cheminformatics#drug-discovery#chembl#openfda#admet#lead-optimization
One-click install
npx skills add https://github.com/jacardl/New-Radar --skill drug-discovery-jacardl
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/jacardl/New-Radar/tree/main/backend/frameworks/hermes-agent/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/jacardl/New-Radar --skill drug-discovery-jacardl

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Medicinal chemistry tasks often require quickly locating bioactive compounds, evaluating drug-likeness, and checking potential interactions, which can be slow and error-prone when using separate tools.

Core Features & Use Cases

  • Bioactive compound search: query ChEMBL for targets and retrieve mapped bioactivity data.
  • Drug-likeness assessment: compute Lipinski Ro5, QED, TPSA, and synthetic accessibility to filter candidates.
  • Safety & interactions: look up potential drug-drug interactions via OpenFDA and review ADMET interpretations.
  • Lead optimization support: generate rational modification ideas to improve properties based on OpenTargets or OpenFDA outputs.
  • Use Case: A medicinal chemist evaluating a series of amide derivatives can run automated checks to prioritize candidates with favorable Ro5 and predicted ADMET.

Quick Start

Query ChEMBL for a target and retrieve the top bioactivities with basic drug-likeness estimates.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I compute drug-likeness metrics like Ro5 and QED for bioactive compounds?▼

You can compute drug-likeness metrics like Ro5 and QED by querying public chemogenomics databases such as ChEMBL and PubChem for bioactive compounds and calculating their Lipinski Ro5, QED, and TPSA values.

How do I check drug safety profiles and interactions using OpenFDA?▼

Check drug safety profiles and interactions using OpenFDA by looking up potential drug-drug interactions and reviewing ADMET data to assess safety and support clinical pharmacology discussions.

Do I need API keys to query ChEMBL and OpenFDA for cheminformatics data?▼

No, you do not need API keys to query ChEMBL and OpenFDA for cheminformatics data. This approach uses free public APIs with no required keys to identify bioactive compounds and assess safety profiles.

What is the best way to support lead optimization for medicinal chemistry?▼

The best way to support lead optimization is to assess drug-likeness and ADMET data, then generate rational modification ideas to improve properties based on OpenTargets or OpenFDA outputs for medicinal chemists.

Can I retrieve bioactivity data from ChEMBL for specific targets?▼

Yes, you can retrieve bioactivity data from ChEMBL for specific targets by querying the database for targets and retrieving mapped bioactivity data along with basic drug-likeness estimates.

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