1. Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome

   • Filip Miljković
   • Jürgen Bajorath

   Perspective 02 December 2019 Pages: 1 - 10

   

2. Inhibitor discovery for the E. coli meningitis virulence factor IbeA from homology modeling and virtual screening

   • Xiaoqian Xu
   • Li Zhang
   • Yuhua Chen

   OriginalPaper 02 December 2019 Pages: 11 - 25

   

3. Source of oseltamivir resistance due to single E119D and double E119D/H274Y mutations in pdm09H1N1 influenza neuraminidase

   • Chonnikan Hanpaibool
   • Matina Leelawiwat
   • Thanyada Rungrotmongkol

   OriginalPaper 26 November 2019 Pages: 27 - 37

   

4. Computational design, synthesis and evaluation of new sulphonamide derivatives targeting HIV-1 gp120

   • Radhika Vangala
   • Sree Kanth Sivan
   • Vijjulatha Manga

   OriginalPaper 02 December 2019 Pages: 39 - 54

   

5. Simulation of MDM2 N-terminal domain conformational lability in the presence of imidazoline based inhibitors of MDM2-p53 protein–protein interaction

   • Maxim Gureev
   • Daria Novikova
   • Vyacheslav Tribulovich

   OriginalPaper 28 November 2019 Pages: 55 - 70

   

6. Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energies

   • Andreas Mecklenfeld
   • Gabriele Raabe

   OriginalPaper 28 November 2019 Pages: 71 - 82

   

7. Sequence specificity in DNA–drug intercalation: MD simulation and density functional theory approaches

   • Lakshmi Maganti
   • Dhananjay Bhattacharyya

   OriginalPaper 09 December 2019 Pages: 83 - 95