Quantitative structure-activity relationship modeling of triaminotriazine drugs based on heuristic method

QSAR and Combinatorial Science

Volumn 27, Issue 4, 2008, Pages 425-431

  Liu, Kunping ^a   Xia, Binbin ^a   Ma, Weiping ^a   Zheng, Bo ^a   Zhang, Xiaoyun ^a   Fan, Botao ^b  

^a LANZHOU UNIVERSITY   (China)

^b UNIVERSITÉ PARIS DIDEROT   (France)

Author keywords

CODESSA; Heuristic method; Molecular descriptor; QSAR; Triaminotriazine

Indexed keywords

CELL CULTURE; CELL GROWTH; COMPUTATIONAL CHEMISTRY; DISEASES; GROWTH KINETICS; MOLECULAR GRAPHICS;

CODESSA; DESCRIPTORS; GROWTH-INHIBITION ACTIVITIES; IN-VITRO; MOLECULAR DESCRIPTORS; QSAR; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING; TRIAMINOTRIAZINE; VITRO CELL;

HEURISTIC METHODS;

TRIAMINOTRIAZINE DERIVATIVE; TRIAZINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CELL STRAIN HT29; COLORECTAL CANCER; COMPUTER PREDICTION; CONTROLLED STUDY; CORRELATION COEFFICIENT; DRUG STRUCTURE; GROWTH INHIBITION; HUMAN; HUMAN CELL; IN VITRO STUDY; MOLECULAR INTERACTION; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; VALIDITY;

EID: 54949143990     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200730045     Document Type: Article

References (19)

1. Learn about Cancer, Cancer Topic: Colon and Rectum Cancer 2006, http://www.canccr.org (accessed 04/20/07).
2. J. L. Silen, A. T. Lu, D. W. Solas, M. A. Gore, D. Maclean, N. H. Shah, J. M. Coffin, N. S. Bhinderwala, Y. W. Wang, K. T. Tsutsui, G. C. Look, D. A. Campbell, R. L. Hale, M. Navre, C. R. Deluca-Flaherty, Antimicrob. Agents Chemother. 1998, 42, 1447-1453.
3. B. Klenke, M. Stewart, M. P. Barrett, R. Brun, I. H. Gilbert, J. Med. Chem. 2001, 44, 3440-3452.
4. B. R. Herke, T. G. Consler, N. Go, R. L. Hale, D. R. Hohman, S. A. Jones, A. T. Lu, L. B, Moore, J. T. Moore, L. A. Orband-Miller, R. G. Robinett, J. Shearin, P. K. Spearing, E. L. Stewart, P. S. Turnbull, S. L. Weaver, S. P. Williams, G. B. Wisely, M. H. Lambert, J. Med. Chem. 2002, 45, 5492-5505.
5. R. Menicagli, S. Samaritani, G. Signore, F. Vaglini, L. D. Via, J. Med. Chem. 2004, 47, 4649-4652.
6. M. F. Zheng, C. H. Xu, J. W. Ma, Y. Sun, F. F. Du, H. Liu, L. P. Lin, C. Li, J. Ding, K. X. Chen, H. L. Jiang, Bioorg. Med. Chem. 2007, 15, 1815-1827.
7. H. R. Liang, H. Vuorela, P. Vuorela, M. L. Riekkola, R. Hiltunen, J. Chromatogr. A. 1998, 798, 233-242.
8. P. Mazzatorta, M. T. D. Cronin, E. Benfenati, QSAR Comb. Sci. 2006, 25, 616-628.
9. W. P. Ma, F. Luan, C. Y. Zhao, X. Y. Zhang, M. C. Liu, Z. D. Hu, B. T. Fan, QSAR Comb. Sci. 2006, 25, 895-904.
10. S. S. Godavarthy, R. L. Robinson, K. A. M. Gasem, Fluid Phase Equilib. 2006, 246, 39-51.
11. P. R. Duchowicz, M. Fernandez, J. Caballero, E. A. Castro, F. M. Fernandez, Bioorg. Med. Chem. 2006, 14, 5876-5889.
12. P. Skehan, R. Storeng, D. Scudiero, A. Monks, J. McMahon, D. Vistica, J. T. Warren, H. Bokesch, S. Kenney, M. R. Boyd, J. Natl. Cancer Inst. 1990, 82, 1107-1112.
13. MDL ISIS Draw 2.5, MDL Information Systems, Inc, 2002.
14. HyperChem 4.0, Hypercube, Inc, 1994.
15. MOPAC, v.6.0, Quantum Chemistry Program Exchange, Program 455. Indiana University, Bloomington, Inc.
16. F. Luan, C. X. Xue, R. S. Zhang, C. Y. Zhao, M. C. Liu, Z. D. Hu, B. T. Fan, Anal. Chim. Acta. 2005, 537, 101-110.
17. M. Oblak, M. Randic, T. Solmajer, J. Chem. Inf. Comput. Sci. 2000, 40, 994-1001.
18. K. Tamm, D. C. Fara, A. R. Katritzky, P. Burk, M. Karelson, J. Phys. Chem. A. 2004, 108, 4812-4818.
19. A.R. Katritzky, V.S. Lobanov, M. Karelson. CODESSA: Reference Manual, University of Florida, Gainesville, FL 1994.