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Journal of Chemical Information and Modeling|September 1, 2021
Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained on Docked PosesFergus Boyles, Charlotte M Deane, Garrett M MorrisBioinformatics (Oxford, England)|October 11, 2019
Learning from the ligand: using ligand-based features to improve binding affinity predictionFergus Boyles, Charlotte M Deane, Garrett M MorrisProtein Science : a Publication of the Protein Society|October 16, 2021
Observed Antibody Space: A diverse database of cleaned, annotated, and translated unpaired and paired antibody sequencesTobias H Olsen, Fergus Boyles, Charlotte M DeaneNature Computational Science|October 15, 2024
The future of machine learning for small-molecule drug discovery will be driven by dataGuy Durant, Fergus Boyles, Kristian Birchall, et al.Bioinformatics (Oxford, England)|January 28, 2025
Robustly interrogating machine learning-based scoring functions: what are they learning?Guy Durant, Fergus Boyles, Kristian Birchall, et al.Chemical Science|March 1, 2024
PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequencesMartin Buttenschoen, Garrett M Morris, Charlotte M DeaneJournal of Chemical Information and Modeling|April 10, 2012
Freely available conformer generation methods: how good are they?Jean-Paul Ebejer, Garrett M Morris, Charlotte M DeaneCommunications Biology|May 29, 2023
ImmuneBuilder: Deep-Learning models for predicting the structures of immune proteinsBrennan Abanades, Wing Ki Wong, Fergus Boyles, et al.Plos Computational Biology|March 12, 2024
It is theoretically possible to avoid misfolding into non-covalent lasso entanglements using small molecule drugsYang Jiang, Charlotte M Deane, Garrett M Morris, et al.Journal of Chemical Information and Modeling|May 24, 2019
Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual ScreeningJean-Paul Ebejer, Paul W Finn, Wing Ki Wong, et al.Pageof 27