Our gratitude to outgoing Editor-in-Chief Andrew Leach and a hearty welcome to new Editor-in-Chief, Richards Lewis Terry R. Stouch Editorial 16 September 2012 Pages: 993 - 993
AtlasCBS: a web server to map and explore chemico-biological space Álvaro Cortés-CabreraAntonio MorrealeCelerino Abad-Zapatero OriginalPaper 14 July 2012 Pages: 995 - 1003
Structure-based virtual screening of small-molecule antagonists of platelet integrin αIIbβ3 that do not prime the receptor to bind ligand Ana NegriJihong LiMarta Filizola OriginalPaper 15 August 2012 Pages: 1005 - 1015
Integrated in silico approaches for the prediction of Ames test mutagenicity Sandeep ModiJin LiPaul Carmichael OriginalPaper 24 August 2012 Pages: 1017 - 1033
Mechanism of falcipain-2 inhibition by α,β-unsaturated benzo[1,4]diazepin-2-one methyl ester Giovanni GraziosoLaura LegnaniCarlo De Micheli OriginalPaper 11 September 2012 Pages: 1035 - 1043
Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines Agata MartyniakJarosław PanekAleksander Filarowski OriginalPaper Open access 07 September 2012 Pages: 1045 - 1053
The receptor-dependent LQTA-QSAR: application to a set of trypanothione reductase inhibitors Euzébio G. BarbosaKerly Fernanda M. PasqualotoMárcia M. C. Ferreira OriginalPaper 13 September 2012 Pages: 1055 - 1065
Computational discovery of putative quorum sensing inhibitors against LasR and RhlR receptor proteins of Pseudomonas aeruginosa Angusamy AnnapooraniVenugopal UmamageswaranArumugam Veera Ravi OriginalPaper 18 September 2012 Pages: 1067 - 1077
Computational design of a Diels–Alderase from a thermophilic esterase: the importance of dynamics Mats LinderAdam Johannes JohanssonTore Brinck OriginalPaper 16 September 2012 Pages: 1079 - 1095