Data Set Augmentation Allows Deep Learning-Based Virtual Screening to Better Generalize to Unseen Target Classes and Highlight Important Binding Interactions. - Jack Scantlebury; Nathan Brown; Frank von Delft; Charlotte M. Deane (J. Chem. Inf. Model., 2020)

Deep neural networks for pose validation, affinity prediction, and input attribution. - Jack Scantlebury (2023)

A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. - Jack Scantlebury; Lucy Vost; Anna Carbery; Thomas E. Hadfield; Oliver M. Turnbull; Nathan Brown; Vijil Chenthamarakshan; Payel Das; Harold Grosjean; Frank von Delft; Charlotte M. Deane (J. Chem. Inf. Model., 2023)

Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding. - Thomas E. Hadfield; Jack Scantlebury; Charlotte M. Deane (J. Cheminformatics, 2023)