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

> Source: <https://www.marktechpost.com/2026/07/06/building-a-scaffold-split-random-forest-qsar-co-scientist-for-egfr-inhibitor-discovery-using-chembl-rdkit-shap-and-brics/>
> Published: 2026-07-07 01:43:28+00:00

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 and rank novel candidates.

The post [Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS](https://www.marktechpost.com/2026/07/06/building-a-scaffold-split-random-forest-qsar-co-scientist-for-egfr-inhibitor-discovery-using-chembl-rdkit-shap-and-brics/) appeared first on [MarkTechPost](https://www.marktechpost.com).