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)

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)

Application of Deep Learning to Predict the Persistence, Bioaccumulation, and Toxicity of Pharmaceuticals. - Dominga Evangelista; Elliot Nelson; Rachael Skyner; Ben Tehan; Mattia Bernetti; Marinella Roberti; Maria Laura Bolognesi; Giovanni Bottegoni (J. Chem. Inf. Model., 2025)

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)