Hologram and receptor-guided 3D QSAR analysis of anilinobipyridine JNK3 inhibitors

Bulletin of the Korean Chemical Society

Volumn 30, Issue 11, 2009, Pages 2739-2748

  Chung, Jae Yoon ^a,b   Cho, Art E ^b   Hah, Jung Mi ^a  

^a Korea Institute of Science and Technology   (South Korea)

^b Korea University   (South Korea)

Author keywords

CoMFA; CoMSIA; HQSAR; JNK3; QSAR

Indexed keywords

3D-QSAR; ACTIVE SITE; BEST MODEL; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE-MOLECULAR-SIMILARITY-INDICES ANALYSIS; CONTOUR MAP; ELECTROSTATIC INTERACTIONS; FURTHER DEVELOPMENT; GRAPHICAL ANALYSIS; IN-VITRO; INHIBITORY ACTIVITY; STATISTICAL SIGNIFICANCE; STRONG CORRELATION; THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

ALIGNMENT; ELECTROSTATICS; ENZYME INHIBITION; HOLOGRAMS; SULFUR COMPOUNDS; THREE DIMENSIONAL;

QUALITY CONTROL;

EID: 75849130005     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2009.30.11.2739     Document Type: Article

References (24)

1. Davis, R. J. Cell 2000, 103, 239.
2. Manning, A.; Davis, R. Nature Reviews Drug Discovery 2003, 2, 554.
3. Gupta, S.; Barrett, T.; Whitmarsh, A.; Cavanagh, J.; Sluss, H.; Derijard, B.; Davis, R. The EMBO Journal 1996, 15, 2760.
4. Martin, J.; Mohit, A.; Miller, C. Molecular Brain Research 1996, 35, 47.
5. Kuan, C.; Yang, D.; Roy, D.; Davis, R.; Rakic, P.; Flavell, R. NEURON-CAMBRIDGE MA-1999, 22, 667.
6. Swahn, B.; Huerta, F.; Kallin, E.; Malmstroem, J.; Weigelt, T.; Viklund, J.; Womack, P.; Xue, Y.; Oehberg, L.Bioorganic & Medicinal Chemistry Letters 2005, 15, 5095.
7. Noble, M. E. M.; Endicott, J. A.; Johnson, L. N. Science 2004, 303, 1800.
8. Nolen, B.; Taylor, S.; Ghosh, G. Molecular Cell 2004, 15, 661. 9.
9. Scapin, G.; Patel, S.; Lisnock, J.; Becker, J.; LoGrasso, P. Chemistry & Biology 2003, 10, 705.
10. Cramer III, R.; Patterson, D.; Bunce, J. J. Am. Chem. Soc. 1988, 110, 5959.
11. Klebe, G.; Abraham, U.; Mietzner, T. J. Med. Chem. 1994, 37, 4130.
12. Klebe, G.; Abraham, U. Journal of Computer-Aided Molecular Design 1999, 13, 1.
13. Shemetulskis, N.; Weininger, D.; Blankley, C.; Yang, J.; Humblet, C. J. Chem. Inf. Comput. Sci. 1996, 36, 862.
14. Lowis, D. R. Tripos Technical Notes 1997, 1.
15. Maestro version 8.5, S., LLC, New York, NY 2008.
16. LigPrep version 2.2, S., LLC, New York, NY 2005.
17. Wold, S.; Sjöström, M.; Eriksson, L. Chemometrics and Intelligent Laboratory Systems 2001, 58, 109.
18. Kettaneh, N.; Berglund, A.; Wold, S. Computational Statistics and Data Analysis 2005, 48, 69.
19. Jaguar version 7.5, S., LLC, New York, NY 2008
20. Phase version 3.0, S., LLC, New York, NY 2008.
21. ConfGen version 2.0, S., LLC, New York, NY 2008
22. Glide version 5.0, S., LLC, New York, NY 2008.
23. MacroModel version 9.6, S., LLC, New York, NY 2008.
24. SYBYL 7.3, T. I., 1699 South Hanley Rd., St. Louis, Missouri, 63144, USA.