Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics Kai WangJohn D. ChoderaMichael R. Shirts OriginalPaper 03 December 2013 Pages: 989 - 1007
Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery Randy J. ZauharEleonora GiantiWilliam J. Welsh OriginalPaper Open access 24 December 2013 Pages: 1009 - 1036
Development of purely structure-based pharmacophores for the topoisomerase I-DNA-ligand binding pocket Malgorzata N. DrwalKeli AgamaRenate Griffith OriginalPaper 01 December 2013 Pages: 1037 - 1049
Simultaneous prediction of binding free energy and specificity for PDZ domain–peptide interactions Joseph J. CrivelliGordon LemmonJens Meiler OriginalPaper 05 December 2013 Pages: 1051 - 1065
Combined QSAR and molecule docking studies on predicting P-glycoprotein inhibitors Wen TanHu MeiLi Yang OriginalPaper 10 December 2013 Pages: 1067 - 1073
Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors Sawsan AbuhamdahMaha HabashMutasem O. Taha OriginalPaper 12 December 2013 Pages: 1075 - 1092
