Improving binding mode and binding affinity predictions of docking by ligand-based search of protein conformations: evaluation in D3R grand challenge 2015 Xianjin XuChengfei YanXiaoqin Zou OriginalPaper 01 July 2017 Pages: 689 - 699
Predictive cartography of metal binders using generative topographic mapping Igor I. BaskinVitaly P. Solov’evAlexandre Varnek OriginalPaper 07 July 2017 Pages: 701 - 714
Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition Wiktoria JedwabnyJoanna Panecka-HofmanW. Andrzej Sokalski OriginalPaper Open access 07 July 2017 Pages: 715 - 728
Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studies Shibaji GhoshNellore Bhanu ChandarBishwajit Ganguly OriginalPaper 23 June 2017 Pages: 729 - 742
Two-track virtual screening approach to identify both competitive and allosteric inhibitors of human small C-terminal domain phosphatase 1 Hwangseo ParkHye Seon LeeSeung Jun Kim OriginalPaper 26 June 2017 Pages: 743 - 753
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR Yvonne WestermaierSergio Ruiz-CarmonaXavier Barril OriginalPaper 15 July 2017 Pages: 755 - 775
Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset Michael R. ShirtsChristoph KleinEllen D. Zhong Erratum 27 July 2017 Pages: 777 - 777