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 end-to-end autonomous AI co-scientist workflow for next-generation EGFR inhibitor discovery, focusing on the C797S osimertinib-resistance mutation in non-small cell lung cancer. We start by resolving the biological target through ChEMBL and UniProt, then mine curated EGFR IC50 bioactivity records and convert them into a clean pIC50 modeling dataset. We use RDKit to st...

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

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