Sparse QSAR modelling methods for therapeutic and regenerative medicine David A. Winkler Perspective 14 February 2018 Pages: 497 - 509
Protein–ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes Sebastian RaschkaAlex J. WolfLeslie A. Kuhn OriginalPaper 12 February 2018 Pages: 511 - 528
Assessing the stability of free-energy perturbation calculations by performing variations in the method Francesco ManzoniUlf Ryde OriginalPaper Open access 13 March 2018 Pages: 529 - 536
WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compound Peter A. HuntMatthew D. SegallJonathan D. Tyzack OriginalPaper 20 February 2018 Pages: 537 - 546
Insight into the molecular mechanism of yeast acetyl-coenzyme A carboxylase mutants F510I, N485G, I69E, E477R, and K73R resistant to soraphen A Jian GaoLi LiangTonghui Huang OriginalPaper 20 February 2018 Pages: 547 - 557
Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis Shubhandra TripathiGaurava SrivastavaAshok Sharma OriginalPaper 07 March 2018 Pages: 559 - 572
In-silico guided discovery of novel CCR9 antagonists Xin ZhangJason B. CrossJ. Christian Baber OriginalPaper 26 March 2018 Pages: 573 - 582