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Publication search results
found 63 matches
- 2005
- Hernán Alonso, Malcolm B. Gillies
, Peter L. Cummins, Andrey A. Bliznyuk, Jill E. Gready:
Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase. J. Comput. Aided Mol. Des. 19(3): 165-187 (2005) - Guido Angelini
, Giorgio Cerichelli
, Simona Cerritelli, Marco Pierini
, Gabriella Siani, Claudio Villani
:
An Effective Simulation of Aqueous Micellar Aggregates by Computational Models. J. Comput. Aided Mol. Des. 19(4): 259-269 (2005) - Alexandru T. Balaban:
Can topological indices transmit information on properties but not on structures? J. Comput. Aided Mol. Des. 19(9-10): 651-660 (2005) - Ignasi Belda, Sergio Madurga
, Xavier Llorà, Marc Martinell, Teresa Tarragó, Mireia G. Piqueras, Ernesto Nicolás
, Ernest Giralt
:
ENPDA: an evolutionary structure-based de novo peptide design algorithm. J. Comput. Aided Mol. Des. 19(8): 585-601 (2005) - Cristian Bologa
, Tharun Kumar Allu, Marius Olah, Michael A. Kappler, Tudor I. Oprea
:
Descriptor collision and confusion: Toward the design of descriptors to mask chemical structures. J. Comput. Aided Mol. Des. 19(9-10): 625-635 (2005) - Julio Caballero
, Miguel Garriga, Michael Fernández
:
Genetic neural network modeling of the selective inhibition of the intermediate-conductance Ca2+-activated K+ channel by some triarylmethanes using topological charge indexes descriptors. J. Comput. Aided Mol. Des. 19(11): 771-789 (2005) - John Cartmell, Steven J. Enoch, Damjan Krstajic, David E. Leahy:
Automated QSPR through Competitive Workflow. J. Comput. Aided Mol. Des. 19(11): 821-833 (2005) - Haifeng Chen, Bo Tao Fan, Chenyang Zhao, Lan Xie, Chun-Hong Zhao, Ting Zhou, Kuo-Hsiung Lee, Graham Allaway:
Computational Studies and Drug Design for HIV-1 Reverse Transcriptase Inhibitors of 3′, 4′-di-O-(S)-camphanoyl-(+)-cis-Khellactone (DCK) Analogs. J. Comput. Aided Mol. Des. 19(4): 243-258 (2005) - Deliang L. Chen, Glen E. Kellogg
:
A computational tool to optimize ligand selectivity between two similar biomacromolecular targets. J. Comput. Aided Mol. Des. 19(2): 69-82 (2005) - Tao Chen, Jie Yang, Yuelang Wang, Chenyang Zhan, Yuhui Zang, Junchuan Qin:
Design of Recombinant Stem Cell Factor-macrophage Colony Stimulating Factor Fusion Proteins and their Biological Activity In Vitro. J. Comput. Aided Mol. Des. 19(5): 319-328 (2005) - Christophe Chipot, Xavier Rozanska, Surjit B. Dixit:
Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein. J. Comput. Aided Mol. Des. 19(11): 765-770 (2005) - Omoshile O. Clement, Osman F. Güner:
Possibilities for transfer of relevant data without revealing structural information. J. Comput. Aided Mol. Des. 19(9-10): 731-738 (2005) - Zeljko Debeljak, Viktor Marohnic, Goran Srecnik, Marica Medic-Saric:
Novel approach to evolutionary neural network based descriptor selection and QSAR model development. J. Comput. Aided Mol. Des. 19(12): 835-855 (2005) - Irini A. Doytchinova
, Valerie Walshe, Persephone Borrow
, Darren R. Flower:
Towards the chemometric dissection of peptide - HLA-A*0201 binding affinity: comparison of local and global QSAR models. J. Comput. Aided Mol. Des. 19(3): 203-212 (2005) - Jean-Loup Faulon
, W. Michael Brown, Shawn Martin:
Reverse engineering chemical structures from molecular descriptors: how many solutions? J. Comput. Aided Mol. Des. 19(9-10): 637-650 (2005) - Dmitry Filimonov
, Vladimir Poroikov
:
Why relevant chemical information cannot be exchanged without disclosing structures. J. Comput. Aided Mol. Des. 19(9-10): 705-713 (2005) - Dominik Gront
, Andrzej Kolinski
, Ulrich H. E. Hansmann
:
Protein structure prediction by tempering spatial constraints. J. Comput. Aided Mol. Des. 19(8): 603-608 (2005) - Wayne C. Guida, Andrew D. Hamilton, Justin W. Crotty, Saïd M. Sebti:
Protein farnesyltransferase: Flexible docking studies on inhibitors using computational modeling. J. Comput. Aided Mol. Des. 19(12): 871-885 (2005) - Philip S. Hammond, Yudong Wu, Rebecca Harris, Todd J. Minehardt, Roberto Car, Jeffrey D. Schmitt:
Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car-Parrinello) molecular dynamics. J. Comput. Aided Mol. Des. 19(1): 1-15 (2005) - Eszter Hazai, Zsolt Bikádi, Miklós Simonyi, David Kupfer:
Association of Cytochrome P450 Enzymes is a Determining Factor in their Catalytic Activity. J. Comput. Aided Mol. Des. 19(4): 271-285 (2005) - Adam Jarmula
, Piotr Cieplak, William R. Montfort:
5, 10-Methylene-5, 6, 7, 8-tetrahydrofolate conformational transitions upon binding to thymidylate synthase: molecular mechanics and continuum solvent studies. J. Comput. Aided Mol. Des. 19(2): 123-136 (2005) - Balázs Jójárt, Tamás A. Martinek, Árpád Márki:
The 3D Structure of the Binding Pocket of the Human Oxytocin Receptor for Benzoxazine Antagonists, Determined by Molecular Docking, Scoring Functions and 3D-QSAR Methods. J. Comput. Aided Mol. Des. 19(5): 341-356 (2005) - Dominik Kaiser, Barbara Zdrazil
, Gerhard F. Ecker
:
Similarity-based descriptors (SIBAR) - A tool for safe exchange of chemical information? J. Comput. Aided Mol. Des. 19(9-10): 687-692 (2005) - Shantaram Kamath, John K. Buolamwini:
Asp746 to Glycine Change May have a Greater Influence than Cys751 to Serine Change in Accounting for Ligand Selectivity between EGFR and HER-2 at the ATP Site. J. Comput. Aided Mol. Des. 19(5): 287-291 (2005) - Alan F. Karr, Jun Feng, Xiaodong Lin, Ashish P. Sanil, S. Stanley Young, Jerome P. Reiter:
Secure analysis of distributed chemical databases without data integration. J. Comput. Aided Mol. Des. 19(9-10): 739-747 (2005) - Gemma K. Kinsella
, Isabel Rozas
, Graeme Watson
:
Modelling the Interaction of Catecholamines with the α1A Adrenoceptor Towards a Ligand-induced Receptor Structure. J. Comput. Aided Mol. Des. 19(6): 357-367 (2005) - Catherine Koukoulitsa, George D. Geromichalos, Helen Skaltsa:
VolSurf analysis of pharmacokinetic properties for several antifungal sesquiterpene lactones isolated from Greek Centaurea sp. J. Comput. Aided Mol. Des. 19(8): 617-623 (2005) - Jan M. Kriegl, Thomas Arnhold, Bernd Beck, Thomas Fox
:
A support vector machine approach to classify human cytochrome P450 3A4 inhibitors. J. Comput. Aided Mol. Des. 19(3): 189-201 (2005) - Daniel J. Kuster, Garland R. Marshall
:
Validated ligand mapping of ACE active site. J. Comput. Aided Mol. Des. 19(8): 609-615 (2005) - Laurence Leherte
, Nathalie Meurice, Daniel P. Vercauteren:
Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands. J. Comput. Aided Mol. Des. 19(7): 525-549 (2005)
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