Comprehensive SAR (CSAR) through Reaction Enumeration

This repository contains the QSAR scripts and KNIME workflows supporting the publication: Integrating AI in Medicinal Chemistry for Accelerated Drug Discovery: A Comprehensive SAR (CSAR) Optimization Strategy and Discovery of Potent ALDH3A1 Inhibitors

Contents

• qsar_scripts/: DLCA and Random Forest scripts for compound prioritization
• knime_reaction_enumeration_workflow/: reaction-based enumeration workflow using Enamine building blocks and reaction SMARTS