1. Scientific workflow systems: Pipeline Pilot and KNIME

   • Wendy A. Warr

   WARR’S PIECE Open access 27 May 2012 Pages: 801 - 804

2. R-group template CoMFA combines benefits of “ad hoc” and topomer alignments using 3D-QSAR for lead optimization

   • Richard D. Cramer

   OriginalPaper 04 June 2012 Pages: 805 - 819

   

3. Multiple ligand docking by Glide: implications for virtual second-site screening

   • Márton Vass
   • Ákos Tarcsay
   • György M. Keserű

   OriginalPaper 26 May 2012 Pages: 821 - 834

   

4. Predicting the effects of amino acid replacements in peptide hormones on their binding affinities for class B GPCRs and application to the design of secretin receptor antagonists

   • Jerez A. Te
   • Maoqing Dong
   • Andrew J. Bordner

   OriginalPaper 11 May 2012 Pages: 835 - 845

   

5. Molecular simulation and docking studies of Gal1p and Gal3p proteins in the presence and absence of ligands ATP and galactose: implication for transcriptional activation of GAL genes

   • Sanjay K. Upadhyay
   • Yellamraju U. Sasidhar

   OriginalPaper 26 May 2012 Pages: 847 - 864

   

6. Understanding the molecular interactions of different radical scavengers with ribonucleotide reductase M2 (hRRM2) domain: opening the gates and gaining access

   • Arijit Basu
   • Barij N. Sinha

   OriginalPaper 26 May 2012 Pages: 865 - 881

   

7. Multi-task learning for pK_a prediction

   • Grigorios Skolidis
   • Katja Hansen
   • Matthias Rupp

   OriginalPaper 20 June 2012 Pages: 883 - 895