Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS

«In this tutorial, we build an autonomous AI co-scientist for EGFR C797S inhibitor discovery. We resolve the target through ChEMBL and UniProt, then mine IC50 records into a clean pIC50 dataset. We use RDKit to standardiz...»