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  • Publication
  • Feb 16, 2023
Structure-based assessment and druggability classification of protein-protein interaction sites
Lara Alzyoud, et al. Scientific Reports, 2023, 12, 7975
  • Publication
  • Jan 30, 2020
GemSpot: A Pipeline for Robust Modeling of Ligands into CryoEM Maps
Robertson, et al. bioRxiv, 2019, 750778, Preprint
  • Publication
  • Jan 22, 2020
Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5
Wright, et al. J. Med. Chem., 2020, 63 (3), 1415-1433
  • Publication
  • Sep 7, 2018
How To Deal with Multiple Binding Poses in Alchemical Relative Protein-Ligand Binding Free Energy Calculations
Kaus, et al. J. Chem. Theory Comput., 2015, 11(6), 2670-2679
  • Publication
  • Sep 7, 2018
Application of Free Energy Perturbation for the Design of BACE1 Inhibitors
Ciordia, et al. J. Chem. Inf. Model., 2016, 56(9), 1856-1871
  • Publication
  • Sep 7, 2018
Examining the Feasibility of Using Free Energy Perturbation (FEP+) in Predicting Protein Stability
Ford, et al. J. Chem. Inf. Model., 2017, 57(6), 1276-1285
  • Publication
  • Sep 7, 2018
Relative binding affinity prediction of farnesoid X receptor in the D3R Grand Challenge 2 using FEP+
Schindler, et al. J Comput Aided Mol Des, 2017, (32)1, 254-272
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