AI in 3D compound design by Hadfield, TE, Deane, CM

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

Deep generative design with 3D pharmacophoric constraints by Imrie, F, Hadfield, TE, Bradley, AR, 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