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drug-discovery

Search ChEMBL compounds and calculate Lipinski and Veber drug-likeness scores.

Updated Apr 21, 2026
Search Tags:#cheminformatics#drug-discovery#chembl#drug-interactions#admet#lipinski#veber
One-click install
npx skills add https://github.com/samuelmukoti/myai-agent --skill drug-discovery-samuelmukoti
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/samuelmukoti/myai-agent/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/samuelmukoti/myai-agent --skill drug-discovery-samuelmukoti

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Pharmaceutical researchers face slow, fragmented access to compound data, property calculations, and safety information across multiple public databases. This skill consolidates data retrieval, cheminformatics scoring, and ADMET interpretation into a single workflow to speed up decision-making.

Core Features & Use Cases

  • ChEMBL search for bioactivity and target data.
  • Lipinski Ro5, Veber, QED, TPSA, and synthetic accessibility calculations.
  • OpenFDA-based drug interaction checks and safety profiling.
  • ADMET interpretation and lead optimization suggestions for medicinal chemistry tasks.
  • Use Case: A scientist evaluating a series of analogs can quickly retrieve properties, assess drug-likeness, and flag safety concerns to prioritize synthesis.

Quick Start

Query a compound by name to fetch data, calculate drug-likeness scores, and review interactions.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I calculate Lipinski and Veber drug-likeness scores for a compound?▼

To calculate Lipinski and Veber scores, you query a compound by name to retrieve its molecular properties. The skill then evaluates Rule of Five compliance and Veber parameters to provide immediate drug-likeness assessments for medicinal chemistry workflows.

Can I check drug interactions and safety profiles using OpenFDA?▼

Yes, you can check drug interactions and safety profiles using OpenFDA. The skill queries the OpenFDA public API to retrieve interaction data and safety information, enabling researchers to flag potential safety concerns during lead optimization.

What is needed to retrieve ChEMBL bioactivity data for lead optimization?▼

Retrieving ChEMBL bioactivity data requires curl and Python 3 installed in your environment. The skill uses these to query the ChEMBL public API, fetching target data and bioactivity metrics necessary for open-science drug research workflows.

How do I interpret ADMET properties for pharmaceutical research?▼

To interpret ADMET properties, the skill analyzes retrieved compound data to assess absorption, distribution, metabolism, excretion, and toxicity profiles. It processes these metrics to generate lead optimization suggestions for medicinal chemistry tasks.

Does this cheminformatics tool work with PubChem and OpenTargets APIs?▼

Yes, this cheminformatics tool works with PubChem and OpenTargets APIs alongside ChEMBL and OpenFDA. It consolidates data retrieval from these public databases to provide comprehensive compound property calculations and safety profiling.

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