chembl-database

Query ChEMBL bioactivity data by accessing the activity endpoint via the ChEMBL Python client to retrieve IC50, Ki, and EC50 values with units. It enables programmatic molecule and target queries without manual web browsing for efficient data mining.

Perform structure-based similarity and substructure searches on ChEMBL molecules using the Python client. It supports filtering bioactive compounds by structural features to analyze structure-activity relationships for drug discovery workflows.

Retrieve drug mechanisms and target information from ChEMBL by querying the drug and target endpoints. Filter targets by target_type and pref_name to discover compounds and analyze bioactivity data for medicinal chemistry research.

The ChEMBL Python client supports exporting bioactivity data to pandas DataFrames for downstream analysis. It utilizes caching and lazy evaluation to efficiently retrieve molecules, targets, and activities for structure-activity relationship analysis.

Analyze structure-activity relationships by querying ChEMBL bioactive molecules and bioactivity data programmatically. Retrieve compounds via molecule, target, and activity endpoints, then export the filtered data to pandas for SAR analysis and data mining.

Install the chembl_webresource_client package to query ChEMBL bioactive molecules. This Python client provides programmatic access to core endpoints including molecule, target, activity, drug, and mechanism for retrieving bioactivity data.