Collaborating to improve the use of free-energy and other quantitative methods in drug discovery Bradley SherborneVeerabahu ShanmugasundaramHerman van Vlijmen PERSPECTIVE 24 December 2016 Pages: 1139 - 1141
Blowing a breath of fresh share on data Wendy A. Warr WARR’S PIECE 01 December 2016 Pages: 1143 - 1147
Combining molecular dynamics simulation and ligand-receptor contacts analysis as a new approach for pharmacophore modeling: beta-secretase 1 and check point kinase 1 as case studies Ma’mon M. HatmalShadi JaberMutasem O. Taha OriginalPaper 08 October 2016 Pages: 1149 - 1163
Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening Hugo de AlmeidaVincent LerouxIzabela Marques Dourado Bastos OriginalPaper 21 October 2016 Pages: 1165 - 1174
Compilation and physicochemical classification analysis of a diverse hERG inhibition database Remigijus DidziapetrisKiril Lanevskij OriginalPaper 25 October 2016 Pages: 1175 - 1188
Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculation Hongli LiuRui HanLifang Zheng OriginalPaper 15 November 2016 Pages: 1189 - 1200