WinDock: Structure-based drug discovery on windows-based PCs

Journal of Computational Chemistry

Volumn 28, Issue 14, 2007, Pages 2347-2351

  Hu, Zengjian ^a   Southerland, William ^a  

^a HOWARD UNIVERSITY COLLEGE OF MEDICINE   (United States)

Author keywords

Computer aided drug discovery; High throughput docking; Homology modeling; Structure based drug discovery; Virtual screening; Windows based PC

Indexed keywords

COMPUTER AIDED ENGINEERING; COMPUTER AIDED SOFTWARE ENGINEERING; DIGITAL LIBRARIES; INTERACTIVE COMPUTER GRAPHICS; OBJECT ORIENTED PROGRAMMING; PERSONAL COMPUTERS;

COMPUTER-AIDED DRUG DISCOVERY; HIGH-THROUGHPUT DOCKING (HTD); HOMOLOGY MODELING; STRUCTURE-BASED DRUG DISCOVERY; VIRTUAL SCREENING; WINDOWS-BASED PC;

DRUG PRODUCTS;

ARTICLE; CHEMICAL STRUCTURE; COMBINATORIAL CHEMISTRY; COMPUTER AIDED DESIGN; COMPUTER PROGRAM; DRUG DESIGN; METHODOLOGY; MICROCOMPUTER; STRUCTURE ACTIVITY RELATION;

COMBINATORIAL CHEMISTRY TECHNIQUES; COMPUTER-AIDED DESIGN; DRUG DESIGN; MICROCOMPUTERS; MODELS, MOLECULAR; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 34548569065     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20756     Document Type: Article

References (40)

1. Bajorath, J. Nat Rev Drug Discov 2002, 1, 882.
2. Bredel, M.; Jacoby, E. Nat Rev Genet 2004, 5, 262.
3. Walters, W. P.; Stahl, M. T.; Murcko, M. A. Drug Discov Today 1998, 3, 160.
4. Langer, T.; Hoffmann, R. D. Curr Pharm Design 2001, 7, 509.
5. Kitchen, D. B.; Decornez, H.; Furr, J. R.; Bajorath, J. Nat Rev Drug Discov 2004, 3, 935.
6. Abagyan, R.; Totrov, M. Curr Opin Chem Biol 2001, 5, 375.
7. Lahana, R. Drug Discov Today 1999, 4, 447.
8. Gane, P. J.; Dean, P. M. Curr Opin Struct Biol 2000, 10, 401.
9. Gruneberg, S.; Stubbs, M. T.; Klebe, G. J Med Chem 2002, 15, 3588.
10. Gasteiger, J.; Rudolph, C.; Sadowski, J. Tetrahedron Comp Method 1990, 3, 537.
11. Sadowski, J.; Gasteiger, J.; Klebe, G. J Chem Inf Comput Sci 1994, 34, 1000.
12. Sadowski, J. J Comput Aided Mol Des 1997, 11, 53.
13. Sadowski, J.; Schwab, C. H.; Gasteiger, J. In Computational Medicinal Chemistry and Drug Discovery; Bultinck, P.; De Winter, H.; Langenaeker, W.; Tollenaere, J. P., Eds.; Dekker Inc., New York, 2003.
14. Notredame, C.; Higgins, D.; Heringa, J. J Mol Biol 2000, 302, 205.
15. Marti-Renom, M. A.; Stuart, A.; Fiser, A.; Sánchez, R.; Melo, F.; Sali, A. Annu Rev Biophys Biomol Struct 2000, 29, 291.
16. Ewing, T. J. A.; Makino, S.; Skillman, A. G.; Kuntz, I. D. J Comput Aided Mol Des 2001, 15, 411.
17. Gans, J. D.; Shalloway, D. J Mol Graph Model 2001, 19, 557.
18. Humphrey, W.; Dalke, A.; Schulten, K. J Mol Graphics 1996, 14, 33.
19. Irwin, J. J.; Shoichet, B. K. J Chem Inf Model 2005, 45, 177.
20. Berman, H. M.; Bhat, T. N.; Bourne, P. E.; Feng, Z.; Gilliland, G.; Weissig, H.; Westbrook, J. Nat Struct Biol 2000, 7, 957.
21. Westbrook, J.; Feng, Z.; Chen, L.; Yang, H.; Berman, H. M. Nucleic Acid Res 2003, 31, 489.
22. Higgins, D.; Thompson, J.; Gibson, T.; Thompson, J. D.; Higgins, D. G.; Gibson, T. J. Nucleic Acids Res 1994, 22, 4673.
23. Clustal, W. WWW Service at the European Bioinformatics Institute. Available at http://www.ebi.ac.uk/clustalw
24. O'Sullivan, O.; Suhre, K.; Abergel, C.; Higgins, D. G.; Notredame, C. J Mol Biol 2004, 340, 385.
25. Sali, A.; Blundell, T. L. J Mol Biol 1993, 234, 779.
26. Meng, E. C.; Shoichet, B.K.; Kuntz, I. D. J Comput Chem 1992, 13, 505.
27. Shoichet, B. K.; Stroud, R. M.; Santi, D. V.; Kuntz, I. D.; Perry, K. M. Science 1993, 259, 1445.
28. Stahl, M.; Rarey, M. J Med Chem 2001, 44, 1035.
29. Huang, S. Y.; Zou, X. J Comput Chem 2006, 27, 1876.
30. Charifson, P. S.; Corkery, J. J.; Murcko, M. A.; Walters, W. P. J Med Chem 1999, 42, 5100.
31. Eldridge, M. D.; Murray, C. W.; Auton, T. R.; Paolini, G. V.; Mee, R. P. J Comput Aided Mol Des 1997, 11, 425.
32. Wang, R.; Liu, L.; Lai, L.; Tang, Y. J Mol Model 1998, 4, 379.
33. Böhm, H.-J. J Comput Aided Mol Des 1998, 12, 309.
34. Muegge, I.; Martin, Y. C. J Med Chem 1999, 42, 791.
35. Zhang, C.; Liu, S.; Zhu, Q.; Zhou, Y. J Med Chem 2005, 48, 2325.
36. Larsson, A.; Engel, J. A. Neurosci Biobehav Rev 2004, 27, 713.
37. Karlin, A. Nat Rev Neurosci 2002, 3, 102.
38. Celie, P. H.; van Rossum-Fikkert, S. E.; van Dijk, W. J.; Brejc, K.; Smit, A. B.; Sixma, T. K. Neuron 2004, 41, 907.
39. Bernstein, H. J. Trends Biochem Sci 2000, 25, 453.
40. Word, J. M.; Lovell, S. C.; Richardson, J. S.; Richardson, D. C. J Mol Biol 1999, 285, 1733.