AI ResearchMarkTechPost·
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 standardize molecules, compute Morgan fingerprints, and train a scaffold-split Random Forest QSAR model. We interpret potency drivers with SHAP, then recombine BRICS fragments to generate…
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