BioinformaticsJournal of Chemical Information and ModelingPeer-reviewed
AI-Augmented R-Group Exploration in Medicinal Chemistry
Hongtao Zhao, Karolina Kwapień, Eva Nittinger…·Werngard Czechtizky
The paper develops an enhanced Free-Wilson QSAR model for R-group exploration using atom-centric pharmacophoric features, showing good predictivity across 12 datasets.