Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A2A receptor Andrew AnighoroJürgen Bajorath OriginalPaper 22 June 2016 Pages: 447 - 456
A pose prediction approach based on ligand 3D shape similarity Ashutosh KumarKam Y. J. Zhang OriginalPaper 05 July 2016 Pages: 457 - 469
Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches Patcharapong ThangsunanSila KittiwachanaNuttee Suree OriginalPaper 17 June 2016 Pages: 471 - 488
Molecular dynamics simulations and structure-based network analysis reveal structural and functional aspects of G-protein coupled receptor dimer interactions Fotis A. BaltoumasMargarita C. TheodoropoulouStavros J. Hamodrakas OriginalPaper 27 June 2016 Pages: 489 - 512
Computational study of the inhibitory mechanism of the kinase CDK5 hyperactivity by peptide p5 and derivation of a pharmacophore A. CardoneM. BradyS. A. Hassan OriginalPaper 08 July 2016 Pages: 513 - 521