Medicinal Chemistry

This skill enables querying the ChEMBL database, a manually curated collection of over 2 million bioactive molecules maintained by the European Bioinformatics Institute. It supports compound searches, target information retrieval, bioactivity data queries (IC50, Ki, EC50), similarity/substructure searches, and drug discovery workflows for medicinal chemistry research.

This skill helps chemists and drug discovery researchers filter and prioritize compound libraries using established medicinal chemistry rules like Lipinski's Rule of Five, PAINS filters, and structural alerts. It can process molecules in batch with parallel processing and generate detailed filtering reports.