Chemistry, information and Frank: a tribute to Frank Brown Dimitris K. AgrafiotisM. Katharine HollowayChris L. Waller Editorial 23 July 2018 Pages: 723 - 729
Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose Ann E. ClevesAjay N. Jain OriginalPaper Open access 22 June 2018 Pages: 731 - 757
Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching Tomoyuki MiyaoJürgen Bajorath OriginalPaper 02 July 2018 Pages: 759 - 767
Inhibition of protein interactions: co-crystalized protein–protein interfaces are nearly as good as holo proteins in rigid-body ligand docking Saveliy BelkinPetras J. KundrotasIlya A. Vakser OriginalPaper 12 July 2018 Pages: 769 - 779
Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis Marcela VettorazziCintia MenéndezRicardo D. Enriz OriginalPaper 03 July 2018 Pages: 781 - 791
Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studies Shibaji GhoshKalyanashis JanaBishwajit Ganguly OriginalPaper 06 July 2018 Pages: 793 - 807