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Publication search results
found 84 matches
- 2008
- Alonso Aguirre-Valderrama, José A. Dobado:
CAL3JHH: a Java program to calculate the vicinal coupling constants (3 J H, H) of organic molecules. J. Comput. Aided Mol. Des. 22(12): 907-914 (2008) - Anna Maria Almerico, Marco Tutone, Antonino Lauria:
Docking and multivariate methods to explore HIV-1 drug-resistance: a comparative analysis. J. Comput. Aided Mol. Des. 22(5): 287-297 (2008) - Rommie E. Amaro, Riccardo Baron, James Andrew McCammon:
An improved relaxed complex scheme for receptor flexibility in computer-aided drug design. J. Comput. Aided Mol. Des. 22(9): 693-705 (2008) - P. Aparoy, R. N. Reddy, Lalitha Guruprasad, M. Rami Reddy, P. Reddanna:
Homology modeling of 5-lipoxygenase and hints for better inhibitor design. J. Comput. Aided Mol. Des. 22(9): 611-619 (2008) - Subhash C. Basak, Denise R. Mills, Douglas M. Hawkins:
Predicting allergic contact dermatitis: a hierarchical structure-activity relationship (SAR) approach to chemical classification using topological and quantum chemical descriptors. J. Comput. Aided Mol. Des. 22(6-7): 339-343 (2008) - Isaac B. Bersuker:
QSAR without arbitrary descriptors: the electron-conformational method. J. Comput. Aided Mol. Des. 22(6-7): 423-430 (2008) - Kavitha Bharatham, Nagakumar Bharatham, Yong Jung Kwon, Keun Woo Lee:
Molecular dynamics simulation study of PTP1B with allosteric inhibitor and its application in receptor based pharmacophore modeling. J. Comput. Aided Mol. Des. 22(12): 925-933 (2008) - John H. Block, Douglas R. Henry:
Evaluation of descriptors and classification schemes to predict cytochrome substrates in terms of chemical information. J. Comput. Aided Mol. Des. 22(6-7): 385-392 (2008) - Giovanni Bottegoni, Irina Kufareva, Maxim Totrov, Ruben Abagyan:
A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE). J. Comput. Aided Mol. Des. 22(5): 311-325 (2008) - Marvin Charton:
Philip S. Magee: a life in QSAR. J. Comput. Aided Mol. Des. 22(6-7): 335-337 (2008) - Mary Hongying Cheng, Robert D. Coalson, Michael Cascio, Maria G. Kurnikova:
Computational prediction of ion permeation characteristics in the glycine receptor modified by photo-sensitive compounds. J. Comput. Aided Mol. Des. 22(8): 563-570 (2008) - Sung Jin Cho, Yaxiong Sun:
Visual exploration of structure-activity relationship using maximum common framework. J. Comput. Aided Mol. Des. 22(8): 571-578 (2008) - Robert D. Clark:
Preface to the special issue in memory of Phil Magee. J. Comput. Aided Mol. Des. 22(6-7): 333 (2008) - Robert D. Clark:
A ligand's-eye view of protein binding. J. Comput. Aided Mol. Des. 22(6-7): 507-521 (2008) - Robert D. Clark, Daniel J. Webster-Clark:
Managing bias in ROC curves. J. Comput. Aided Mol. Des. 22(3-4): 141-146 (2008) - Ann E. Cleves, Ajay N. Jain:
Effects of inductive bias on computational evaluations of ligand-based modeling and on drug discovery. J. Comput. Aided Mol. Des. 22(3-4): 147-159 (2008) - Marcela Colombres, José Antonio Garate, Carlos F. Lagos, Raúl Araya-Secchi, Patricia Norambuena, Soledad Quiroz, Luis Larrondo, Tomás Pérez-Acle, Jaime Eyzaguirre:
An eleven amino acid residue deletion expands the substrate specificity of acetyl xylan esterase II (AXE II) from Penicillium purpurogenum. J. Comput. Aided Mol. Des. 22(1): 19-28 (2008) - Meng Cui, Mihaly Mezei, Roman Osman:
Modeling dimerizations of transmembrane proteins using Brownian dynamics simulations. J. Comput. Aided Mol. Des. 22(8): 553-561 (2008) - Omar Deeb, Brian W. Clare:
QSAR of heterocyclic antifungal agents by flip regression. J. Comput. Aided Mol. Des. 22(12): 885-895 (2008) - Daniele Dell'Orco, Pier Giuseppe De Benedetti:
Quantitative structure-activity relationship analysis of canonical inhibitors of serine proteases. J. Comput. Aided Mol. Des. 22(6-7): 469-478 (2008) - Roman J. Dorfman, Karl M. Smith, Brian B. Masek, Robert D. Clark:
A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers. J. Comput. Aided Mol. Des. 22(9): 681-691 (2008) - Arthur M. Doweyko:
QSAR: dead or alive? J. Comput. Aided Mol. Des. 22(2): 81-89 (2008) - Istvan J. Enyedy, William J. Egan:
Can we use docking and scoring for hit-to-lead optimization? J. Comput. Aided Mol. Des. 22(3-4): 161-168 (2008) - Gary B. Fogel, Mars Cheung, Eric Pittman, David Hecht:
Modeling the inhibition of quadruple mutant Plasmodium falciparum dihydrofolate reductase by pyrimethamine derivatives. J. Comput. Aided Mol. Des. 22(1): 29-38 (2008) - Rajni Garg, Barun Bhhatarai:
Possible allosteric interactions of monoindazole-substituted P2 cyclic urea analogues with wild-type and mutant HIV-1 protease. J. Comput. Aided Mol. Des. 22(10): 737-745 (2008) - Christof Gerlach, Howard Broughton, Andrea Zaliani:
FTree query construction for virtual screening: a statistical analysis. J. Comput. Aided Mol. Des. 22(2): 111-118 (2008) - Duangkamol Gleeson:
A theoretical study of cis - trans isomerisation in H-ZSM5: probing the impact of cluster size and zeolite framework on energetics and structure. J. Comput. Aided Mol. Des. 22(8): 579-585 (2008) - Keigo Gohda, Toshio Hakoshima:
A molecular mechanism of P-loop pliability of Rho-kinase investigated by molecular dynamic simulation. J. Comput. Aided Mol. Des. 22(11): 789-797 (2008) - Andrew C. Good, Tudor I. Oprea:
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection? J. Comput. Aided Mol. Des. 22(3-4): 169-178 (2008) - Dominik Gront, Andrzej Kolinski:
Fast and accurate methods for predicting short-range constraints in protein models. J. Comput. Aided Mol. Des. 22(11): 783-788 (2008)
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