Deep neural networks for pose validation, affinity prediction, and input attribution by Scantlebury, J

Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding by Hadfield, TE, Scantlebury, J, Deane, CM

Data set augmentation allows deep learning-based virtual screening to better generalize to unseen target classes and highlight important binding interactions by Scantlebury, J, Brown, N, von Delft, F, Deane, CM

A small step toward generalizability: training a machine learning scoring function for structure-based virtual screening by Scantlebury, J, Vost, L, Carbery, A, Hadfield, TE, Turnbull, OM, Brown, N, Chenthamarakshan, V, Das, P, Grosjean, H, von Delft, F, Deane, CM