Call for Papers: GRC, CADD, and statistics, and all that Anthony Nicholls Perspective 09 October 2012 Pages: 1097 - 1099
Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screening Ruifang LiJürgen Bajorath OriginalPaper 13 September 2012 Pages: 1101 - 1109
Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry Nicolas GallandSoleymane KoneJean-Yves Le Questel OriginalPaper 13 September 2012 Pages: 1111 - 1126
Extraction and validation of substructure profiles for enriching compound libraries Wee Kiang YeoMei Lin GoShahul Nilar OriginalPaper 16 September 2012 Pages: 1127 - 1141
Composite multi-parameter ranking of real and virtual compounds for design of MC4R agonists: Renaissance of the Free-Wilson methodology Ingemar NilssonMagnus O. Polla OriginalPaper 02 October 2012 Pages: 1143 - 1157
Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation Kuan-Wei WuPo-Chin ChenYing-Chieh Sun OriginalPaper 18 September 2012 Pages: 1159 - 1169
Statistical analyses and computational prediction of helical kinks in membrane proteins Y.-H. HuangC.-M. Chen OriginalPaper 21 September 2012 Pages: 1171 - 1185
A new fingerprint to predict nonribosomal peptides activity Ammar AbdoSégolène CabocheMaude Pupin OriginalPaper Open access 29 September 2012 Pages: 1187 - 1194
