chembl-database

To retrieve ChEMBL bioactivity data, filter activities by standard types like IC50 or Ki, apply numeric thresholds in nM or uM, and return molecule and target records using cached queries.

Yes, you can search ChEMBL compounds by SMILES structure. The tool runs similarity searches and substructure matching to support structure-based exploration and SAR-oriented workflows.

The best way to find IC50 inhibitors in ChEMBL is to query activity records filtered by standard_value thresholds, such as less than 100 nM, and retrieve the matching molecule details.

Yes, you need the chembl_webresource_client Python client to query ChEMBL data. The Skill requires this dependency to provide filtered molecule, target, and mechanism datasets with lazy evaluation.

To export ChEMBL molecule and target records into a pandas DataFrame, execute filtered queries through the Python client and convert the retrieved model-ready datasets for downstream analysis.

When filtering ChEMBL bioactivity data by standard type, limitations include relying on standardized activity records and requiring valid numeric thresholds with compatible units like nM or uM.