Scientific workflow systems: Pipeline Pilot and KNIME Wendy A. Warr WARR’S PIECE Open access 27 May 2012 Pages: 801 - 804
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
Multiple ligand docking by Glide: implications for virtual second-site screening Márton VassÁkos TarcsayGyörgy M. Keserű OriginalPaper 26 May 2012 Pages: 821 - 834
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. TeMaoqing DongAndrew J. Bordner OriginalPaper 11 May 2012 Pages: 835 - 845
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. UpadhyayYellamraju U. Sasidhar OriginalPaper 26 May 2012 Pages: 847 - 864
Understanding the molecular interactions of different radical scavengers with ribonucleotide reductase M2 (hRRM2) domain: opening the gates and gaining access Arijit BasuBarij N. Sinha OriginalPaper 26 May 2012 Pages: 865 - 881
Multi-task learning for pKa prediction Grigorios SkolidisKatja HansenMatthias Rupp OriginalPaper 20 June 2012 Pages: 883 - 895
