Drude polarizable force field for cation-π interactions of alkali and quaternary ammonium ions with aromatic amino acid side chains. - Esam A. Orabi; Rebecca L. Davis; Guillaume Lamoureux (J. Comput. Chem., 2020)

Deep clustering of small molecules at large-scale via variational autoencoder embedding and K-means. - Hamid Hadipour; Chengyou Liu; Rebecca L. Davis; Silvia T. Cardona; Pingzhao Hu (BMC Bioinform., 2022)

Deep learning-driven prediction of drug mechanism of action from large-scale chemical-genetic interaction profiles. - Chengyou Liu; Andrew M. Hogan; Hunter Sturm; Mohd Wasif Khan; Md. Mohaiminul Islam; A. S. M. Zisanur Rahman; Rebecca L. Davis; Silvia T. Cardona; Pingzhao Hu (J. Cheminformatics, 2022)

A machine learning model trained on a high-throughput antibacterial screen increases the hit rate of drug discovery. - A. S. M. Zisanur Rahman; Chengyou Liu; Hunter Sturm; Andrew M. Hogan; Rebecca L. Davis; Pingzhao Hu; Silvia T. Cardona (PLoS Comput. Biol., 2022)

Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI. - Hunter Sturm; Jonas Teufel; Kaitlin A. Isfeld; Pascal Friederich; Rebecca L. Davis (CoRR, 2023)

ABT-MPNN: an atom-bond transformer-based message-passing neural network for molecular property prediction. - Chengyou Liu; Yan Sun; Rebecca L. Davis; Silvia T. Cardona; Pingzhao Hu (J. Cheminformatics, 2023)