1. Call for Papers: GRC, CADD, and statistics, and all that

   • Anthony Nicholls

   Perspective 09 October 2012 Pages: 1097 - 1099

2. Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screening

   • Ruifang Li
   • Jürgen Bajorath

   OriginalPaper 13 September 2012 Pages: 1101 - 1109

   

3. Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry

   • Nicolas Galland
   • Soleymane Kone
   • Jean-Yves Le Questel

   OriginalPaper 13 September 2012 Pages: 1111 - 1126

   

4. Extraction and validation of substructure profiles for enriching compound libraries

   • Wee Kiang Yeo
   • Mei Lin Go
   • Shahul Nilar

   OriginalPaper 16 September 2012 Pages: 1127 - 1141

   

5. Composite multi-parameter ranking of real and virtual compounds for design of MC4R agonists: Renaissance of the Free-Wilson methodology

   • Ingemar Nilsson
   • Magnus O. Polla

   OriginalPaper 02 October 2012 Pages: 1143 - 1157

   

6. Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation

   • Kuan-Wei Wu
   • Po-Chin Chen
   • Ying-Chieh Sun

   OriginalPaper 18 September 2012 Pages: 1159 - 1169

   

7. Statistical analyses and computational prediction of helical kinks in membrane proteins

   • Y.-H. Huang
   • C.-M. Chen

   OriginalPaper 21 September 2012 Pages: 1171 - 1185

   

8. A new fingerprint to predict nonribosomal peptides activity

   • Ammar Abdo
   • Ségolène Caboche
   • Maude Pupin

   OriginalPaper Open access 29 September 2012 Pages: 1187 - 1194