1. Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation

   • Dmitry Lupyan
   • Yuriy A. Abramov
   • Woody Sherman

   OriginalPaper 06 October 2012 Pages: 1195 - 1205

   

2. IADE: a system for intelligent automatic design of bioisosteric analogs

   • Peter Ertl
   • Richard Lewis

   OriginalPaper 28 September 2012 Pages: 1207 - 1215

   

3. Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors

   • Ori Kalid
   • Dora Toledo Warshaviak
   • Sharon Shacham

   OriginalPaper 30 September 2012 Pages: 1217 - 1228

   

4. Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application

   • Yovani Marrero-Ponce
   • Oscar Martínez Santiago
   • Francisco Torrens

   OriginalPaper 04 November 2012 Pages: 1229 - 1246

   

5. Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A₁, A_2A, A_2B, and A₃ receptor antagonists

   • Francesco Sirci
   • Laura Goracci
   • Raimund Mannhold

   OriginalPaper 12 October 2012 Pages: 1247 - 1266

   

6. Identification of tissue-specific targeting peptide

   • Eunkyoung Jung
   • Nam Kyung Lee
   • Dong Hyun Jung

   OriginalPaper 27 October 2012 Pages: 1267 - 1275

   

7. Virtual and experimental high-throughput screening (HTS) in search of novel inosine 5′-monophosphate dehydrogenase II (IMPDH II) inhibitors

   • Torsten Dunkern
   • Arati Prabhu
   • Mahindra T. Makhija

   OriginalPaper 02 November 2012 Pages: 1277 - 1292