chembl-database-bioactivity
ChEMBL Database — Bioactivity Queries
Overview
Query the ChEMBL bioactive molecule database (2M+ compounds, 19M+ bioactivity measurements, 13K+ targets) using the chembl_webresource_client Python SDK. Covers compound search, target lookup, bioactivity retrieval, structure-based search, and drug information access.
When to Use
- Finding compounds by name, ChEMBL ID, or physicochemical properties
- Querying bioactivity data (IC50, Ki, EC50) for specific targets
- Performing similarity or substructure searches using SMILES
- Retrieving drug mechanisms of action and clinical indications
- Identifying inhibitors, agonists, or bioactive molecules for a target
- Analyzing structure-activity relationships (SAR) across compound series
- Filtering molecules by Lipinski rule-of-5 or other drug-likeness criteria
- For general cheminformatics (SMILES manipulation, fingerprints, descriptors) use rdkit-cheminformatics instead
Prerequisites
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