WONKA: objective novel complex analysis for ensembles of protein-ligand structures. - Anthony R. Bradley; Ian D. Wall; Frank von Delft; Darren V. S. Green; Charlotte M. Deane; Brian D. Marsden (J. Comput. Aided Mol. Des., 2015)

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)

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction. - Harold Grosjean; Mehtap Isik; Anthony Aimon; David L. Mobley; John D. Chodera; Frank von Delft; Philip C. Biggin (J. Comput. Aided Mol. Des., 2022)

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease. - Simon Bray; Tim Dudgeon; Rachael Skyner; Rolf Backofen; Björn A. Grüning; Frank von Delft (J. Cheminformatics, 2022)

Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins. - Mihaela D. Smilova; Peter R. Curran; Chris J. Radoux; Frank von Delft; Jason C. Cole; Anthony R. Bradley; Brian D. Marsden (J. Chem. Inf. Model., 2022)

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)

Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search. - Stephanie Wills; Ruben Sanchez-Garcia; Tim Dudgeon; Stephen D. Roughley; Andy Merritt; Roderick E. Hubbard; James Davidson; Frank von Delft; Charlotte M. Deane (J. Chem. Inf. Model., 2023)

Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures. - Anna Carbery; Martin Buttenschoen; Rachael Skyner; Frank von Delft; Charlotte M. Deane (J. Cheminformatics, 2024)

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding-based methodology. - Matteo P. Ferla; Ruben Sanchez-Garcia; Rachael Skyner; Stefan Gahbauer; Jenny C. Taylor; Frank von Delft; Brian D. Marsden; Charlotte M. Deane (J. Cheminformatics, 2025)