Defining the Specificity of Carbohydrate-Protein Interactions by Quantifying Functional Group Contributions. - Amika Sood; Oksana O. Gerlits; Ye Ji; Nicolai V. Bovin; Leighton Coates; Robert J. Woods (J. Chem. Inf. Model., 2018)

Volumetric Segmentation via Neural Networks Improves Neutron Crystallography Data Analysis. - Brendan Sullivan; Rick Archibald; Venu Vandavasi; Patricia Langan; Leighton Coates; Vickie Lynch (CCGRID, 2019)

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. - Atanu Acharya; Rupesh Agarwal; Matthew B. Baker; Jérôme Baudry; Debsindhu Bhowmik; Swen Böhm; Kendall G. Byler; Sam Yen-Chi Chen; Leighton Coates; Connor J. Cooper; Omar Demerdash; Isabella Daidone; et al. (J. Chem. Inf. Model., 2020)

High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. - Austin Clyde; Stephanie Galanie; Daniel W. Kneller; Heng Ma; Yadu N. Babuji; Ben Blaiszik; Alexander Brace; Thomas S. Brettin; Kyle Chard; Ryan Chard; Leighton Coates; Ian T. Foster; et al. (J. Chem. Inf. Model., 2022)

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. - Rajendra P. Joshi; Katherine J. Schultz; Jesse William Wilson; Agustin Kruel; Rohith Anand Varikoti; Chathuri J. Kombala; Daniel W. Kneller; Stephanie Galanie; Gwyndalyn Phillips; Qiu Zhang; Leighton Coates; Jyothi Parvathareddy; et al. (J. Chem. Inf. Model., 2023)