chembl-database

# 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: ```bash uv pip install chembl_webresource_client ``` ### Basic Usage Pattern ```python from chembl_webresource_client.new_client import new_client # Access different endpoints molecule = new_client.molecule target = new_client.target activity = new_client.activity drug = new_...