{"slug": "building-a-scaffold-split-random-forest-qsar-co-scientist-for-egfr-inhibitor-and", "title": "Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS", "summary": "A tutorial demonstrates building an autonomous AI co-scientist for EGFR C797S inhibitor discovery using ChEMBL, RDKit, SHAP, and BRICS. The system mines IC50 data, trains a scaffold-split Random Forest QSAR model, interprets potency drivers with SHAP, and generates novel candidates via BRICS fragment recombination.", "body_md": "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.\n\nThe 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).", "url": "https://wpnews.pro/news/building-a-scaffold-split-random-forest-qsar-co-scientist-for-egfr-inhibitor-and", "canonical_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_at": "2026-07-07 01:43:28+00:00", "updated_at": "2026-07-07 01:54:47.397063+00:00", "lang": "en", "topics": ["artificial-intelligence", "machine-learning", "ai-research", "ai-tools", "generative-ai"], "entities": ["ChEMBL", "RDKit", "SHAP", "BRICS", "EGFR", "Random Forest", "UniProt", "MarkTechPost"], "alternates": {"html": "https://wpnews.pro/news/building-a-scaffold-split-random-forest-qsar-co-scientist-for-egfr-inhibitor-and", "markdown": "https://wpnews.pro/news/building-a-scaffold-split-random-forest-qsar-co-scientist-for-egfr-inhibitor-and.md", "text": "https://wpnews.pro/news/building-a-scaffold-split-random-forest-qsar-co-scientist-for-egfr-inhibitor-and.txt", "jsonld": "https://wpnews.pro/news/building-a-scaffold-split-random-forest-qsar-co-scientist-for-egfr-inhibitor-and.jsonld"}}