ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs Ann E. ClevesAjay N. Jain OriginalPaper Open access 13 March 2017 Pages: 419 - 439
QSAR modeling and chemical space analysis of antimalarial compounds Pavel SidorovBirgit ViiraAlexandre Varnek OriginalPaper 03 April 2017 Pages: 441 - 451
Proteus: a random forest classifier to predict disorder-to-order transitioning binding regions in intrinsically disordered proteins Sankar BasuFredrik SöderquistBjörn Wallner OriginalPaper Open access 01 April 2017 Pages: 453 - 466
Allosteric modulation model of the mu opioid receptor by herkinorin, a potent not alkaloidal agonist A. F. Marmolejo-ValenciaK. Martínez-Mayorga OriginalPaper 31 March 2017 Pages: 467 - 482
Molecular basis of P450 OleTJE: an investigation of substrate binding mechanism and major pathways Juan DuLin LiuJian Ming Yang OriginalPaper 25 March 2017 Pages: 483 - 495
A molecular dynamics simulation study decodes the early stage of the disassembly process abolishing the human SAMHD1 function Francesca CardamoneFederico IacovelliAlessandro Desideri OriginalPaper 01 March 2017 Pages: 497 - 505