domains / families / science / chembl-database

chembl-database

combined

Query ChEMBL's bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry. Query the ChEMBL database for bioactive molecules, targets, bioactivities, and approved drugs; use this when you need to filter by physicochemical properties (e.g., MW, LogP), chemical structure (SMILES), or retrieve drug mechanism information.

When to use

• **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

Skill page

Conflict

The three copies overlap heavily on the core ChEMBL Python client usage, but each has material steps or constraints the others lack. The Vibe-Skills and OpenClaw copies are near-identical and include structure-based similarity/substructure search examples, a drug_indication endpoint, and a pandas export section. The aipoch copy adds a complete runnable main() example, explicit pagination/slicing guidance, a note that not all bioactivity records contain all fields, and references to an API reference file and a CLI wrapper script. Crowning one copy would hide the aipoch-specific operational guidance and the Vibe/OpenClaw-specific structure-search and drug-indication steps.