Impact of receptor conformation on in silico screening performance

Chemical Physics Letters

Volumn 390, Issue 4-6, 2004, Pages 500-505

  Merlitz, H ^a   Burghardt, B ^a   Wenzel, W ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

6 (6 HYDROXYMETHYL 5 METHYL 2,4 DIOXOHEXAHYDROPYRIMIDIN 5 YLMETHYL) 5 METHYL 1H PYRIMIDIN 2,4 DIONE; GANCICLOVIR; METHOTREXATE; PENCICLOVIR; PYRIMIDINE DERIVATIVE; SILICON; THYMIDINE KINASE; THYMIDINE KINASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; CONFORMATION; CRYSTAL STRUCTURE; DATA BASE; DRUG STRUCTURE; PREDICTION; QUANTITATIVE ANALYSIS; SCREENING;

EID: 2442486800     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.04.074     Document Type: Article

References (24)

1. Drews J. Science. 287:2000;1960
2. Walters W., Stahl M., Murcko M. Drug Discov. Today. 3:1998;160
3. Schneider G., Boehm H. Drug Discov. Today. 7:2003;64
4. Klebe G., Gohlke H. Angew. Chem. Int. Ed. 41:2002;2644
5. Bissantz C., Folkers G., Rognan D. J. Med. Chem. 43:2000;4759
6. Schnecke V., Kuhn L. Persp. Drug Des. Discov. 20:2000;171
7. Claussen H., Buning C., Rarey M., Lengbauer T. J. Mol. Biol. 308:2001;377
8. Osterberg F. Proteins. 46:2002;34
9. Pospisil P., Kuoni T., Scapozza L., Folkers G. J. Recept. Signal. Transduct. Res. 22:2002;141
10. Wenzel W., Hamacher K. Phys. Rev. Lett. 82:1999;3003
11. Merlitz H., Wenzel W. Chem. Phys. Lett. 362:2002;271
12. Bolin J., Filman D., Matthews A., Hamlin R., Kraut J. J. Biol. Chem. 257:1982;13650
13. Merlitz H., Burghardt B., Wenzel W. Chem. Phys. Lett. 370:2003;68
14. Jorgensen W., McDonald N. J. Mol. Struct. 424:1997;145
15. Morris G., Goodsell D., Halliday R., Huey R., Hart W., Belew R., Olson A. J. Comput. Chem. 19:1998;1639
16. Milne G., Nicklaus M., Driscoll J., Wang S., Zaharevitz D. J. Chem. Inf. Comput. Sci. 34:1994;1219
17. Champness J., Bennett M., Wien F., Visse R., Summers W., Herdewijn P., de Clerq E., Ostrowski T., Jarvest R., Sanderson M. Proteins. 32:1998;350
18. Birch L., Murray C.W., Hartshorn M.J., Tickle I.J., Verdonk M.L. J. Comput. Aid. Mol. Des. 16:2002;855
19. Wurth C., Kessler U., Vogt J., Schulz G., Folkers G., Scapozza L. Protein Sci. 10:2001;63
20. Vogt J., Perozzo R., Pautsch A., Prota A., Schelling P., Pilger B., Folkers G., Scapozza L., Schulz G. Proteins. 42:2000;545
21. Lorber D., Shoichet B. Protein Sci. 7:1998;938
22. Baxter C., Murray C., Clark D., Westhead D., Eldridge M. Proteins. 33:1998;367
23. Jones G., Wilett P., Glen R., Leach A., Taylor R. J. Mol. Biol. 267:1997;721
24. Knegtel R., Wagener M. Proteins. 37:1999;334