Exploring sets of molecules from patents and relationships to other active compounds in chemical space networks Ryo KunimotoJürgen Bajorath OriginalPaper 04 September 2017 Pages: 779 - 788
Molden 2.0: quantum chemistry meets proteins Gijs SchaftenaarElias VliegGert Vriend OriginalPaper Open access 27 July 2017 Pages: 789 - 800
Development of a pharmacophore for cruzain using oxadiazoles as virtual molecular probes: quantitative structure–activity relationship studies Anacleto S. de SouzaMarcelo T. de OliveiraAdriano D. Andricopulo OriginalPaper 09 August 2017 Pages: 801 - 816
Practical computational toolkits for dendrimers and dendrons structure design Nuno MartinhoLiana C. SilvaMire Zloh OriginalPaper 15 September 2017 Pages: 817 - 827
Structure–reactivity modeling using mixture-based representation of chemical reactions Pavel PolishchukTimur MadzhidovAlexandre Varnek OriginalPaper 27 July 2017 Pages: 829 - 839
Biologically relevant conformational features of linear and cyclic proteolipid protein (PLP) peptide analogues obtained by high-resolution nuclear magnetic resonance and molecular dynamics Golfo G. KordopatiHaralambos TzoupisTheodore V. Tselios OriginalPaper 29 July 2017 Pages: 841 - 854
TMDIM: an improved algorithm for the structure prediction of transmembrane domains of bitopic dimers Han CaoMarcus C. K. NgShirley W. I. Siu OriginalPaper 01 September 2017 Pages: 855 - 865