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Volume 1 / 1987 - Volume 26 / 2012
Formerly merged with Perspectives in Drug Discovery and Design (1993-2000)
385-397
QM/MM based 3D QSAR models for potent B-Raf inhibitors
Jae Yoon Chung, Hwan Won Chung, Seung Joo Cho, Jung-Mi Hah and Art E. Cho
399-408
Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach
Ákos Tarcsay, Róbert Kiss and György M. Keserű
409-416
The effect of CH3, F and NO2 substituents on the individual hydrogen bond energies in the adenine–thymine and guanine–cytosine base pairs
A. Ebrahimi, S. M. Habibi Khorassani, H. Delarami and H. Esmaeeli
417-422
Ligand docking and binding site analysis with PyMOL and Autodock/Vina
Daniel Seeliger and Bert L. de Groot
423-431
Computational studies on the interaction of ABO-active saccharides with the norovirus VA387 capsid protein can explain experimental binding data
Chaitanya A. K. Koppisetty, Waqas Nasir, Francesco Strino, Gustaf E. Rydell and Göran Larson, et al.
433-447
Chemical space sampling by different scoring functions and crystal structures
Natasja Brooijmans and Christine Humblet
449-458
Successful identification of key chemical structure modifications that lead to improved ADME profiles
Lourdes Cucurull-Sanchez
459-471
Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles
So-Jung Park, Irina Kufareva and Ruben Abagyan
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