Scaffold-split Random Forest QSAR model for EGFR inhibitor discovery
Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS
MarkTechPost
Summary
A tutorial demonstrates building an autonomous AI co-scientist for EGFR C797S inhibitor discovery using ChEMBL, RDKit, SHAP, and BRICS. The approach includes molecular standardization, fingerprint generation, random forest model training, potency driver interpretation, and novel candidate generation.