Agent skill · research science · aiskillstore
chembl-database
Query ChEMBL bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.
Why this skill is useful
Provides domain-specific commands for querying bioactivity data and molecular properties that the AI wouldn't reliably generate on its own.
What it needs
Requires chembl_webresource_client installed locally. About 5k tokens when loaded. Last updated 2026-08-07. 405 stars on the source repository.
What this skill does
ChEMBL Database Overview ChEMBL is a manually curated database of bioactive molecules maintained by the European Bioinformatics Institute (EBI), containing over 2 million compounds, 19 million bioactivity measurements, 13,000+ drug targets, and data on approved drugs and clinical candidates. Access and query this data programmatically using the ChEMBL Python client for drug discovery and medicinal chemistry research. When to Use This Skill This skill should be used when: Compound searches: Finding molecules by name, structure, or properties Target information: Retrieving data about proteins, enzymes, or biological targets Bioactivity data: Querying IC50, Ki, EC50, or other activity measurements Drug information: Looking up approved drugs, mechanisms, or indications Structure searches: Performing similarity or substructure searches Cheminformatics: Analyzing molecular properties and drug-likeness Target-ligand relationships: Exploring compound-target interactions Drug discovery: Identifying inhibitors, agonists, or bioactive molecules Installation and Setup Python Client The ChEMBL Python client is required for programmatic access: Basic Usage Pattern Core Capabilities 1. Molecule Queries Retrieve by ChEMBL ID: Search by name: Filter by properties: 2. Target Queries Retrieve target information: Search for specific target types: 3. Bioactivity Data Query activities for a target: Get all activities for a compound: 4. Structure-Based Searches Similarity search: Substructure search: 5. Drug Information Retrieve drug data: Get mechanisms of action: Query drug indications: Query Workflow Workflow 1: Finding Inhibitors for a Target 1. Identify the target by searching by name: 2. Query bioactivity data for that target: 3. Extract compound IDs and retrieve details: Workflow 2: Analyzing a Known Drug 1. Get drug information: 2. Retrieve mechanisms: 3. Find all bioactivities: Workflow 3: Structure-Activity Relationship (SAR) Study 1. Find similar compounds: 2. …
How to use it
Reference it in AdaL, Claude Code, Cursor or any coding agent — nothing to install:
@skills aiskillstore/chembl-database--a2d3ec