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drug-discovery

Query ChEMBL, PubChem, OpenFDA, and OpenTargets for bioactivity, drug-likeness, and safety data.

1|Updated Jun 25, 2026
Search Tags:#drug discovery#bioactivity#ChEMBL#medicinal chemistry#drug-likeness#ADMET#pharmaceutical research
One-click install
npx skills add https://github.com/Signmanal/VIGIL --skill drug-discovery-signmanal
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/Signmanal/VIGIL/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/Signmanal/VIGIL --skill drug-discovery-signmanal

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Manual pharmaceutical research tasks like searching for bioactive compounds, calculating molecular drug-likeness, and checking drug interactions are time-consuming, error-prone, and slow down medicinal chemistry and drug discovery workflows.

Core Features & Use Cases

  • Bioactive compound search: Query the ChEMBL database to find compounds by target, activity, or molecule name for drug candidate identification.
  • Drug-likeness screening: Calculate Lipinski Rule of Five, Veber rules, QED, TPSA, and synthetic accessibility to assess oral bioavailability and lead optimization potential.
  • Safety & interaction lookup: Retrieve drug-drug interactions and adverse event data from OpenFDA to identify potential safety risks for candidate molecules.
  • Use case: A medicinal chemist can use this skill to quickly screen a library of candidate molecules for compliance with drug-likeness rules and check for known interactions with existing medications before advancing to preclinical testing.

Quick Start

Use the drug-discovery skill to find the top 10 active compounds for the EGFR target and calculate their Lipinski Rule of Five scores.

Frequently Asked Questions about drug-discovery

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

FAQPage Schema
How do I search ChEMBL for bioactive compounds by target?▼

To search ChEMBL for bioactive compounds, query the database by target, activity, or molecule name to retrieve matching bioactivity data for drug candidate identification without requiring authentication.

How do I calculate drug-likeness and ADMET properties for a molecule?▼

Calculate drug-likeness by evaluating Lipinski Rule of Five, Veber rules, QED, TPSA, and synthetic accessibility to assess oral bioavailability and lead optimization potential for candidate molecules.

How can I check drug-drug interactions and adverse event reports?▼

Retrieve drug-drug interactions and adverse event reports by querying OpenFDA data to identify potential safety risks and known interactions with existing medications for candidate molecules.

Can I access PubChem and OpenTargets APIs for pharmaceutical research without authentication?▼

Yes, you can access free public APIs including ChEMBL, PubChem, OpenFDA, and OpenTargets to retrieve molecular properties, bioactivity data, and target-disease associations without authentication.

What is the best way to screen a compound library for oral bioavailability?▼

Screen compound libraries for oral bioavailability by calculating drug-likeness compliance rules like Lipinski and Veber, alongside synthetic accessibility scores, to prioritize candidates for preclinical testing.

Does this drug discovery workflow support target-disease association analysis?▼

Yes, target-disease association analysis is supported through querying the OpenTargets API, enabling you to map relationships between biological targets and diseases for open-science research scenarios.

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