Research · MarkTechPost ·
Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS
This tutorial describes building an autonomous AI workflow for EGFR C797S inhibitor discovery. It uses ChEMBL and UniProt to assemble a pIC50 dataset, RDKit for molecule standardization and fingerprints, a scaffold-split Random Forest QSAR model with SHAP for interpretation, and BRICS for candidate generation.