1. Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes

   • Alpeshkumar K. Malde
   • Alan E. Mark

   Perspective 04 November 2010 Pages: 1 - 12

   

2. Computer-aided drug design platform using PyMOL

   • Markus A. Lill
   • Matthew L. Danielson

   OriginalPaper 30 October 2010 Pages: 13 - 19

   

3. In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases

   • Cristina Rodríguez-Rodríguez
   • Albert Rimola
   • Pilar González-Duarte

   OriginalPaper 09 November 2010 Pages: 21 - 30

   

4. Computer-assisted combinatorial design of bicyclic thymidine analogs as inhibitors of Mycobacterium tuberculosis thymidine monophosphate kinase

   • Vladimir Frecer
   • Pierfausto Seneci
   • Stanislav Miertus

   OriginalPaper 17 November 2010 Pages: 31 - 49

   

5. Theoretical studies on the interaction of partial agonists with the 5-HT_2A receptor

   • Maria Elena Silva
   • Ralf Heim
   • Stefan Dove

   OriginalPaper 19 November 2010 Pages: 51 - 66

   

6. Toward better QSAR/QSPR modeling: simultaneous outlier detection and variable selection using distribution of model features

   • Dongsheng Cao
   • Yizeng Liang
   • Hongdong Li

   OriginalPaper 13 November 2010 Pages: 67 - 80

   

7. Molecular and structural determinants of adamantyl susceptibility to HLA-DRs allelic variants: an in silico approach to understand the mechanism of MLEs

   • Zaheer-ul-Haq
   • Waqasuddin Khan

   OriginalPaper 30 November 2010 Pages: 81 - 101