chembl-database

Query ChEMBL bioactivity data for drug discovery by executing structured queries over ChEMBL web services to retrieve molecule, target, and activity records. You can filter IC50 or Ki values using Django-style filtering over endpoints.

You can perform SAR analysis by running similarity and substructure searches using SMILES strings. This structure-based discovery approach supports lead finding and retrieves matching bioactive molecules from the ChEMBL database.

Filter IC50 values for specific biological targets by fetching activity records with standard activity types and numeric thresholds. The skill applies Django-style filtering over the activity endpoint to enforce constraints like IC50 ≤ 100 nM.

The chembl_webresource_client enables reproducible querying while handling units, pagination, and caching for bioactivity queries. It manages web service requests to ensure reliable retrieval of target and drug discovery information.

Retrieve drug mechanisms and indications by pulling drug context information tied to specific molecules. The skill queries the drug, mechanism, and drug_indication endpoints to extract mechanisms of action and approved clinical indications.

Substructure searches with SMILES in ChEMBL depend on web service response times and pagination limits. Complex queries may require handling large result sets and ensuring valid SMILES notation to avoid search failures.