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LynxLabVN
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drug-discovery

Search bioactive compounds via ChEMBL and calculate drug-likeness with Lipinski's Rule of Five.

Updated Jul 3, 2026
Search Tags:#drug discovery#cheminformatics#pharmacology#bioactive compounds#ADMET analysis
One-click install
npx skills add https://github.com/LynxLabVN/office-agent --skill drug-discovery-lynxlabvn
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/LynxLabVN/office-agent/tree/main/agent-core/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/LynxLabVN/office-agent --skill drug-discovery-lynxlabvn

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires python3, curl, and includes scripts (resource) and references (resource) components.

What problem does it solve?

This Skill addresses the complex and time-consuming tasks associated with pharmaceutical research and drug discovery, streamlining processes and providing in-depth analysis.

Core Features & Use Cases

  • Bioactive Compound Search: Quickly find compounds in ChEMBL by target, activity, or molecule name.
  • Drug-Likeness Calculation: Assess oral bioavailability using Lipinski's Rule of Five and Veber's Oral Bioavailability Rules.
  • Drug Interaction & Safety Lookup: Retrieve drug-drug interaction and safety information via OpenFDA.
  • ADMET Analysis: Interpret Absorption, Distribution, Metabolism, Excretion, and Toxicity profiles.
  • Use Case: A medicinal chemist can use this Skill to search for bioactive compounds, calculate their drug-likeness, and assess potential interactions before advancing to clinical trials.

Quick Start

Search for bioactive compounds with the ChEMBL ID 'CHEMBL203'.

Frequently Asked Questions about drug-discovery

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

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

Search bioactive compounds in ChEMBL by target, activity, or molecule name using the integrated public APIs. Provide a ChEMBL ID like 'CHEMBL203' to retrieve compound data.

Can I calculate drug-likeness using Lipinski's Rule of Five?▼

Calculate drug-likeness using Lipinski's Rule of Five and Veber's Oral Bioavailability Rules to assess oral bioavailability and determine if a compound is suitable for clinical pharmacology advancement.

How do I retrieve drug-drug interaction and safety information from OpenFDA?▼

Retrieve drug-drug interaction and safety information from OpenFDA by querying the integrated API to assess clinical pharmacology profiles and identify potential risks before clinical trials.

What is ADMET analysis in pharmacological research?▼

ADMET analysis interprets Absorption, Distribution, Metabolism, Excretion, and Toxicity profiles to evaluate drug properties, safety, and interactions during the drug discovery process.

Do I need Python and curl to perform cheminformatics analysis?▼

Python and curl are required dependencies to perform cheminformatics analysis, enabling API integration for bioactive compound search, drug-likeness calculation, and ADMET assessment.

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