1. Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen

   • Ajay N. Jain
   • Ann E. Cleves
   • Mikhail Y. Reibarkh

   OriginalPaper Open access 03 May 2019 Pages: 531 - 558

   

2. Systematic computational identification of promiscuity cliff pathways formed by inhibitors of the human kinome

   • Filip Miljković
   • Martin Vogt
   • Jürgen Bajorath

   OriginalPaper 26 March 2019 Pages: 559 - 572

   

3. A benchmark study of loop modeling methods applied to G protein-coupled receptors

   • Lee H. Wink
   • Daniel L. Baker
   • Abby L. Parrill

   OriginalPaper 23 May 2019 Pages: 573 - 595

   

4. On the activation and deactivation pathways of the Lck kinase domain: a computational study

   • Josephine Alba
   • Edoardo Milanetti
   • Marco D’Abramo

   OriginalPaper 10 May 2019 Pages: 597 - 603

   

5. Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds

   • Vijaya Kumar Hinge
   • Dipankar Roy
   • Andriy Kovalenko

   OriginalPaper 13 May 2019 Pages: 605 - 611