Fluctuation analysis and accuracy of a large-scale in silico screen

Journal of Computational Chemistry

Volumn 25, Issue 13, 2004, Pages 1568-1575

  Merlitz, H ^a   Herges, T ^a   Wenzel, W ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

Global optimization; Receptor ligand docking; Stochastic tunneling method; Virtual database screening

Indexed keywords

BINDING ENERGY; CONFORMATIONS; DATABASE SYSTEMS; ELECTRON TUNNELING; FREE ENERGY; OPTIMIZATION; PROTEINS; RANDOM PROCESSES; SILICA;

RECEPTOR LIGAND DOCKING; SEQUENTIAL DOCKING; STOCHASTIC TUNNELING METHODS; VIRTUAL DATABASE SCREENING;

FLUORESCENT SCREENS;

EID: 4444360113     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20081     Document Type: Article

References (16)

1. Walters, W. P.; Stahl, M. T.; Murcko, M. A. Drug Discov Today 1998, 3, 160.
2. Drews, J. Science 2000, 287, 1960.
3. Klebe, G.; Gohlke, H. Angew Chem Int Ed 2002, 41, 2644.
4. Schneider, G.; Boehm, H. Drug Discov Today 2003, 7, 64.
5. Bissantz, C.; Folkers, G.; Rognan, D. J Med Chem 2000, 43, 4759.
6. Wenzel, W.; Harnacher, K. Phys Rev Lett 1999, 82, 3003.
7. Merlitz, H.; Burghardt, B.; Wenzel, W. Chem Phys Lett 2004, 390, 500.
8. Merlitz, H.; Wenzel, W. Chem Phys Lett 2002, 362, 271.
9. Merlitz, H.; Burghardt, B.; Wenzel, W. Chem Phys Lett 2003, 370, 68.
10. Jorgensen, W. L.; McDonald, N. A. J Mol Struct 1997, 424, 145.
11. Morris, G. M.; Goodsell, D. S.; Halliday, R.; Huey, R.; Hart, W. E.; Belew, R. K.; Olson, A. J. J Comput Chem 1998, 19, 1639.
12. Champness, J. N.; Bennett, M. S.; Wien, F.; Visse, R.; Summers, W. C.; Herdewijn, P.; de Clerq, E.; Ostrowski, T.; Jarvest, R. L.; Sanderson, M. R. Proteins 1998, 32, 350.
13. Pospisil, P.; Kuoni, T.; Scapozza, L.; Folkers, G. J Recept Signal Transduct Res 2002, 22, 141.
14. Milne, G. W. A.; Nicldaus, M. C.; Driscoll, J. S.; Wang, S.; Zaharevitz, D. J Chem Inf Comput Sci 1994, 34, 1219.
15. Voigt, J. H.; Bienfait, B.; Wang, S.; Nicklaus, M. C. J Chem Inf Comput Sci 2001, 41, 702.
16. Kirkpatrick, S.; Gelatt, C. D.; Vecchi, M. P. Science 1983, 220, 671.