Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS
In this tutorial, we construct an end-to-end autonomous AI co-scientist workflow for next-generation EGFR inhibitor discovery, specializing in the C797S osimertinib-resistance mutation in non-small cell lung most cancers. We begin by resolving the organic goal via ChEMBL and UniProt, then mine curated EGFR IC50 bioactivity data and convert them into a clear pIC50 modeling dataset….
