drug-db-chembl

What problem does it solve?

This Skill removes the manual effort of assembling curated, provenance-preserving ChEMBL datasets for targets, molecules, and bioactivity measurements.

Core Features & Use Cases

• Target discovery: Find candidate ChEMBL targets by gene/protein name or resolve targets by UniProt accession.
• Model-ready bioactivity retrieval: Download bioactivity records with curation filters for potency type, assay type, standardized units, equality relations, and optional pChEMBL constraints.
• Molecule lookup and chemical search: Retrieve molecule records by ChEMBL ID/InChIKey or search by SMILES using similarity or substructure.
• Use Case: Generate an EGFR binding-potency dataset (IC50 in nM with equality-only labels and pChEMBL filtering) suitable for QSAR/ML training and quick inspection via CSV export.

Quick Start

Query ChEMBL for EGFR IC50 binding activities filtered to standardized nM values with equality relation and pChEMBL >= 5.0, and save them to a JSON file.