Frank von Delft

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 8

Top Topics

Similarity Searching

Protein Structure

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

J. Comput. Aided Mol. Des.

Publications

Anna Carbery, Martin Buttenschoen, Rachael Skyner, Frank von Delft, Charlotte M. Deane
Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures. J. Cheminformatics 16 (1) (2024)
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
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. J. Chem. Inf. Model. 63 (10) (2023)
Stephanie Wills, Ruben Sanchez-Garcia, Tim Dudgeon, Stephen D. Roughley, Andy Merritt, Roderick E. Hubbard, James Davidson, Frank von Delft, Charlotte M. Deane
Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search. J. Chem. Inf. Model. 63 (11) (2023)
Harold Grosjean, Mehtap Isik, Anthony Aimon, David L. Mobley, John D. Chodera, Frank von Delft, Philip C. Biggin
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction. J. Comput. Aided Mol. Des. 36 (4) (2022)
Mihaela D. Smilova, Peter R. Curran, Chris J. Radoux, Frank von Delft, Jason C. Cole, Anthony R. Bradley, Brian D. Marsden
Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins. J. Chem. Inf. Model. 62 (2) (2022)
Simon Bray, Tim Dudgeon, Rachael Skyner, Rolf Backofen, Björn A. Grüning, Frank von Delft
Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease. J. Cheminformatics 14 (1) (2022)
Jack Scantlebury, Nathan Brown, Frank von Delft, Charlotte M. Deane
Data Set Augmentation Allows Deep Learning-Based Virtual Screening to Better Generalize to Unseen Target Classes and Highlight Important Binding Interactions. J. Chem. Inf. Model. 60 (8) (2020)
Anthony R. Bradley, Ian D. Wall, Frank von Delft, Darren V. S. Green, Charlotte M. Deane, Brian D. Marsden
WONKA: objective novel complex analysis for ensembles of protein-ligand structures. J. Comput. Aided Mol. Des. 29 (10) (2015)