QM/MM based 3D QSAR models for potent B-Raf inhibitors Jae Yoon ChungHwan Won ChungArt E. Cho OriginalPaper 01 April 2010 Pages: 385 - 397
Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach Ákos TarcsayRóbert KissGyörgy M. Keserű OriginalPaper 02 April 2010 Pages: 399 - 408
The effect of CH3, F and NO2 substituents on the individual hydrogen bond energies in the adenine–thymine and guanine–cytosine base pairs A. EbrahimiS. M. Habibi KhorassaniH. Esmaeeli OriginalPaper 30 March 2010 Pages: 409 - 416
Ligand docking and binding site analysis with PyMOL and Autodock/Vina Daniel SeeligerBert L. de Groot OriginalPaper Open access 17 April 2010 Pages: 417 - 422
Computational studies on the interaction of ABO-active saccharides with the norovirus VA387 capsid protein can explain experimental binding data Chaitanya A. K. KoppisettyWaqas NasirPer-Georg Nyholm OriginalPaper 21 April 2010 Pages: 423 - 431
Chemical space sampling by different scoring functions and crystal structures Natasja BrooijmansChristine Humblet OriginalPaper 18 April 2010 Pages: 433 - 447
Successful identification of key chemical structure modifications that lead to improved ADME profiles Lourdes Cucurull-Sanchez OriginalPaper 09 May 2010 Pages: 449 - 458
Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles So-Jung ParkIrina KufarevaRuben Abagyan OriginalPaper Open access 09 May 2010 Pages: 459 - 471