Electrostatic-field and surface-shape similarity for virtual screening and pose prediction Ann E. ClevesStephen R. JohnsonAjay N. Jain OriginalPaper Open access 24 October 2019 Pages: 865 - 886
Computational methods and tools for binding site recognition between proteins and small molecules: from classical geometrical approaches to modern machine learning strategies Gabriele MacariDaniele TotiFabio Polticelli OriginalPaper 18 October 2019 Pages: 887 - 903
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent Dipankar RoyAndriy Kovalenko OriginalPaper 21 October 2019 Pages: 905 - 912
The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations Vijaya Kumar HingeNikolay BlinovAndriy Kovalenko OriginalPaper 04 November 2019 Pages: 913 - 926
A computational study of the molecular basis of antibiotic resistance in a DXR mutant Fanny S. KrebsJérémy EsqueRoland H. Stote OriginalPaper 26 October 2019 Pages: 927 - 940