Atomistic topological indices applied to benzodiazepines using various regression methods

Quantitative Structure-Activity Relationships

Volumn 17, Issue 1, 1998, Pages 14-19

  Winkler, David A ^a   Burden, Frank R ^b   Watkins, Andrew J R ^b  

^a CSIRO   (Australia)

^b MONASH UNIVERSITY   (Australia)

Author keywords

Benzodiazepines; Neural network; Partial least squares; Principal component regression; Topological indices

Indexed keywords

LEAST SQUARES APPROXIMATIONS; PRINCIPAL COMPONENT ANALYSIS; REGRESSION ANALYSIS; TOPOLOGY;

ATOMISTICS; BENZODIAZEPINES; MOLECULAR REPRESENTATIONS; NEURAL-NETWORKS; PARTIAL LEAST-SQUARES; PRINCIPAL COMPONENT REGRESSION; PRINCIPAL COMPONENTS; REGRESSION METHOD; STRUCTURE ACTIVITY; TOPOLOGICAL INDEX;

NEURAL NETWORKS;

BENZODIAZEPINE DERIVATIVE; CLONAZEPAM; DELORAZEPAM; DIAZEPAM; FLUNITRAZEPAM; FUNCTIONAL GROUP; HALAZEPAM; LORAZEPAM; MECLONAZEPAM; NITRAZEPAM; NORDAZEPAM; TEMAZEPAM;

ARTICLE; ARTIFICIAL NEURAL NETWORK; ERROR; INTERMETHOD COMPARISON; MATHEMATICAL MODEL; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; REGRESSION ANALYSIS; STRUCTURE ACTIVITY RELATION; VALIDATION PROCESS;

EID: 0031881437     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3838(199801)17:01<14::AID-QSAR14>3.0.CO;2-U     Document Type: Article

References (27)

1. Leo, A., Hansch, C. and Church, C., J. Med. Chem. 12, 766-771 (1969).
2. Martin, Y. C., Quantitative Drug Design, Medicinal Research Series, Marcel Dekker, New York 1978, Vol 8.
3. Hansch, C. and Leo, A., Substituent Constants for Correlation Analysis in Chemistry and Biology, J. Wiley and Sons, Brisbane 1979.
4. Brown, R. D. and Martin, Y. C., J. Chem. Inf. Comput. Sci. 37, 1-9 (1997).
5. Unity Chemical Information Software ver 2. 3. Tripos Associates, 1699 South Hanley Road, Suite 303, St. Louis, MO 63144. http://www.tripos.com.
6. HQSAR Software ver 1. 0. Tripos Associates, 1699 South Hanley Road, Suite 303, St. Louis, MO 63144. (http://www.tripos.com/products/hqsar.html)
7. Burden, F. R., Quant. Struct.-Activ. Relat. 15, 7-11 (1996).
8. Blair, T. and Webb, G. A., J. Med. Chem. 20, 1206-1210 (1977).
9. Greco, G., Novellino, E., Silipo, C. and Vittoria, A., Quant. Struct.-Activ. Relat. 11, 461-477 (1992).
10. Gupta, S. P. and Paleti, A., Quant. Struct.-Activ. Relat. 15, 12-16 (1996).
11. Gupta, S. P., Chem. Rev. 89, 1765-1800 (1989).
12. Villar, H. O., Davies, M. F., Loew, G. H. and Maquire, P. A., Life Sci. 48, 593-602 (1991).
13. Haefely, W., Kyburz, E., Gerecke, M. and Möhler, H., Adv. Drug Res. 14, 165-322 (1985).
14. Maddalena, D. and Johnston, G. A. R., J. Med. Chem. 38, 2824-2836 (1995).
15. Basak, S. C., Niemi, G. J. and Veith, G. D., J. Math. Chem. 4, 185 (1990).
16. Andrews, P. R., Craik, D. J. and Martin, J. L., J. Med. Chem. 27, 1648-1657 (1984).
17. Brereton, R. G., Chemometrics: Applications of Mathematics and Statistics to Laboratory Systems, Ellis Horwood, New York 1990.
18. MATLAB, The MathWorks, Inc., Natick, U.SA.
19. Manallack, D. T. and Livingstone, D. J., Med. Chem. Res. 2, 181-190 (1992).
20. Kier, L. B. and Hall, L. H., in: Reviews in Computational Chemistry, Lipkowitz, K. B. and Boyd, D. B. (Eds.), VCH Publishers, New York 1995, Volume 2, p. 374.
21. Kier, L. B. and Hall, L. H., Molecular Connectivity in Structure-Activity Analysis, J. Wiley and Sons, New York 1986.
22. Andrea, T. A. and Kalayeh, H., J. Med. Chem. 34, 2824-2836 (1991).
23. Randic M., J. Amer. Chem. Soc. 97, 6609 (1975).
24. Kier, L. B. and Hall, L. H., Molecular Connectivity in Structure-Activity Analysis, J. Wiley and Sons, New York 1986.
25. Randic, M. and Trinajstic, N., J. Molec. Struct. 300, 551-571 (1993).
26. Silverman, B. D. and Platt, D. E., J. Med. Chem. 39, 2129-2140 (1996).
27. Burden, F. R., Quant. Struct.-Activ. Relat. (in press).