The reductionist paradox: are the laws of chemistry and physics sufficient for the discovery of new drugs? Gerald M. Maggiora Perspective 23 June 2011 Pages: 699 - 708
Free energy calculations offer insights into the influence of receptor flexibility on ligand–receptor binding affinities Jožica DolencSereina RinikerWilfred F. van Gunsteren OriginalPaper 07 July 2011 Pages: 709 - 716
Structural insights for the design of new PPARgamma partial agonists with high binding affinity and low transactivation activity Laura GuaschEsther SalaSantiago Garcia-Vallvé OriginalPaper 21 June 2011 Pages: 717 - 728
A QM/MM study of the binding of RAPTA ligands to cathepsin B Antonella CiancettaSamuel GenhedenUlf Ryde OriginalPaper 24 June 2011 Pages: 729 - 742
In silico identification of new ligands for GPR17: a promising therapeutic target for neurodegenerative diseases Ivano EberiniSimona DanieleMaria P. Abbracchio OriginalPaper 09 July 2011 Pages: 743 - 752
Active site similarity between human and Plasmodium falciparum phosphodiesterases: considerations for antimalarial drug design Brittany L. HowardPhilip E. ThompsonDavid T. Manallack OriginalPaper 16 July 2011 Pages: 753 - 762
Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors Cátia TeixeiraJosé R. B. GomesPaula Gomes OriginalPaper 24 July 2011 Pages: 763 - 775
Open3DALIGN: an open-source software aimed at unsupervised ligand alignment Paolo ToscoThomas BalleFereshteh Shiri OriginalPaper 27 July 2011 Pages: 777 - 783
Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension M. Stuart ArmstrongPaul W. FinnW. Graham. Richards OriginalPaper 06 August 2011 Pages: 785 - 790
