AI-Augmented R-Group Exploration in Medicinal Chemistry
Hongtao Zhao, Karolina Kwapień, Eva Nittinger, Christian Tyrchan, Magnus Nilsson, Susanne Berglund, 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.
Journal of Chemical Information and Modeling · Feb 17, 2025Peer-reviewedBioinformatics