Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome Filip MiljkovićJürgen Bajorath Perspective 02 December 2019 Pages: 1 - 10
Inhibitor discovery for the E. coli meningitis virulence factor IbeA from homology modeling and virtual screening Xiaoqian XuLi ZhangYuhua Chen OriginalPaper 02 December 2019 Pages: 11 - 25
Source of oseltamivir resistance due to single E119D and double E119D/H274Y mutations in pdm09H1N1 influenza neuraminidase Chonnikan HanpaiboolMatina LeelawiwatThanyada Rungrotmongkol OriginalPaper 26 November 2019 Pages: 27 - 37
Computational design, synthesis and evaluation of new sulphonamide derivatives targeting HIV-1 gp120 Radhika VangalaSree Kanth SivanVijjulatha Manga OriginalPaper 02 December 2019 Pages: 39 - 54
Simulation of MDM2 N-terminal domain conformational lability in the presence of imidazoline based inhibitors of MDM2-p53 protein–protein interaction Maxim GureevDaria NovikovaVyacheslav Tribulovich OriginalPaper 28 November 2019 Pages: 55 - 70
Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energies Andreas MecklenfeldGabriele Raabe OriginalPaper 28 November 2019 Pages: 71 - 82
Sequence specificity in DNA–drug intercalation: MD simulation and density functional theory approaches Lakshmi MagantiDhananjay Bhattacharyya OriginalPaper 09 December 2019 Pages: 83 - 95