Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation Dmitry LupyanYuriy A. AbramovWoody Sherman OriginalPaper 06 October 2012 Pages: 1195 - 1205
IADE: a system for intelligent automatic design of bioisosteric analogs Peter ErtlRichard Lewis OriginalPaper 28 September 2012 Pages: 1207 - 1215
Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors Ori KalidDora Toledo WarshaviakSharon Shacham OriginalPaper 30 September 2012 Pages: 1217 - 1228
Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application Yovani Marrero-PonceOscar Martínez SantiagoFrancisco Torrens OriginalPaper 04 November 2012 Pages: 1229 - 1246
Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists Francesco SirciLaura GoracciRaimund Mannhold OriginalPaper 12 October 2012 Pages: 1247 - 1266
Identification of tissue-specific targeting peptide Eunkyoung JungNam Kyung LeeDong Hyun Jung OriginalPaper 27 October 2012 Pages: 1267 - 1275
Virtual and experimental high-throughput screening (HTS) in search of novel inosine 5′-monophosphate dehydrogenase II (IMPDH II) inhibitors Torsten DunkernArati PrabhuMahindra T. Makhija OriginalPaper 02 November 2012 Pages: 1277 - 1292