Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning. - W. F. Drew Bennett; Stewart He; Camille L. Bilodeau; Derek Jones; Delin Sun; Hyojin Kim 001; Jonathan E. Allen; Felice C. Lightstone; Helgi I. Ingólfsson (J. Chem. Inf. Model., 2020)

High-throughput virtual screening of small molecule inhibitors for SARS-CoV-2 protein targets with deep fusion models. - Garrett A. Stevenson; Derek Jones; Hyojin Kim 001; W. F. Drew Bennett; Brian J. Bennion; Monica Borucki; Feliza Bourguet; Aidan Epstein; Magdalena Franco; Brooke Harmon; Stewart He; Max P. Katz; et al. (SC, 2021)

Improved Protein-Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference. - Derek Jones; Hyojin Kim 001; Xiaohua Zhang; Adam T. Zemla; Garrett Stevenson; W. F. Drew Bennett; Daniel A. Kirshner; Sergio Ernesto Wong; Felice C. Lightstone; Jonathan E. Allen (J. Chem. Inf. Model., 2021)

Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method. - Garrett A. Stevenson; Dan Kirshner 001; Brian J. Bennion; Yue Yang; Xiaohua Zhang; Adam T. Zemla; Marisa W. Torres; Aidan Epstein; Derek Jones; Hyojin Kim 001; W. F. Drew Bennett; Sergio Ernesto Wong; et al. (J. Chem. Inf. Model., 2023)

Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures. - Heesung Shim; Jonathan E. Allen; W. F. Drew Bennett (Mach. Learn. Knowl. Extr., 2024)