Tag

#molecular modeling

2 articles

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

This article explains how a scaffold-split Random Forest QSAR model, combined with tools like ChEMBL, RDKit, SHAP, and BRICS, can autonomously identify and design novel EGFR inhibitors, demonstrating advanced AI applications in drug discovery.

Jul 68

NVIDIA BioNeMo Agent Toolkit Turns Biomolecular Models Into Callable Skills for AI Agents in Drug Discovery

NVIDIA's new BioNeMo Agent Toolkit turns biomolecular models into callable AI skills, significantly boosting task completion rates in drug discovery.

Jun 2936