Nonlinear CoMFA using QPLS as a novel 3D-QSAR approach

Quantitative Structure-Activity Relationships

Volumn 16, Issue 3, 1997, Pages 219-223

  Hasegawa, Kiyoshi ^a   Kimura, Toshiro ^b   Funatsu, Kimito ^b  

^a KOWA COMPANY LTD   (Japan)

^b TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

3D QSAR; CoMFA; DHFR inhibitors; Nonlinear coMFA; PLS; QPLS

Indexed keywords

COMPUTATIONAL CHEMISTRY; LEAST SQUARES APPROXIMATIONS;

3D-QSAR; COMPARATIVE MOLECULAR FIELD ANALYSIS; DIHYDROFOLATE REDUCTASE; DIHYDROFOLATE REDUCTASE INHIBITOR; FIELD VARIABLES; NON-LINEAR RELATIONSHIPS; NONLINEAR COMFA; PARTIAL LEAST-SQUARES; QUADRATIC PLS; REDUCTASE INHIBITORS;

BIOACTIVITY;

DIHYDROFOLATE REDUCTASE INHIBITOR;

ARTICLE; CHEMICAL STRUCTURE; DRUG ACTIVITY; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS;

EID: 0030961331     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/qsar.19970160305     Document Type: Article

References (23)

1. Kubinyi, H., 3D-QSAR in Drug Design Theory, Methods and Applications, ESCOM, Leiden 1993.
2. Cramer III, R.D., Patterson, D.E. and Bunce, J.D., J. Amer. Chem. Soc. 110, 5959-5967 (1989).
3. Höskuldsson, A., Prediction Methods in Science and Technology Vol. 1 Basic Theory, Thor Publishing, Denmark 1996.
4. Miyashita, Y., Shiraishi, Y., Hasegawa, K. and Sasaki, S., Proceeding of CAMSE '92, 879-882 (1993).
5. Gaillard, P., Carrupt, P.-A., Bernard, T. and Boudon, A., J. Comput-Aided Mol. Des 8, 83-96 (1994).
6. Kim, K.H., in: Dean, P.M. (Ed.), Molecular Similarity in Drug Design, Blackie Academic & Professional, Glasgow 1995, pp. 291-331.
7. Green, S.M. and Marshall, G.R., Trends in Pharmacol. Sci. 16, 285-291 (1995).
8. Kim, K.H., Quant. Struct.-Act. Relat. 11, 453-460 (1992).
9. Martin, Y.C., Lin, C.T., Hetti, C. and DeLazzer, J., J. Med. Chem. 38, 3009-3015 (1995).
10. Wagener, M., Sadowski, J. and Gasteiger, J., J. Amer. Chem. Soc. 117, 7769-7775 (1995).
11. Wold, S., Wold, K. and Skagerberg, N., Chemom. Intell. Lab. Syst. 7, 53-65 (1989).
12. Kimura, T., Miyashita, Y., Funatsu, K. and Sasaki, S., J. Chem. Inf. Comput. Sci. 36, 185-189 (1996).
13. Hasegawa, K., Kimura, T., Miyashita, Y. and Funatsu, K., J. Chem. Inf. Comput. Sci. 36, 1025-1029 (1996).
14. Czaplinski, K.-H., Hänsel, W., Wiese, M. and Seydel, J.K., Eur. J. Med. Chem. 30, 779-787 (1995).
15. Czaplinski, K.-H., Kansy, M. and Seydel, J.K., Quant. Struct.-Act. Relat. 6, 70-72 (1987).
16. SYBYL version 6.2, Tripos Associates, Saint Louis, MO 63144, USA.
17. Mathewa, D.A., Bolin, J.T., Burridge, J.M., Filman, D.J., Volz, K.W., Kaufman, B.T., Beddell, C.R., Champness, J.N., Stamvers, D.K. and Kraut, J., J. Biol. Chem. 260, 381-391 (1985).
18. Dewar, M.J.S. and Thiel, W., J. Amer. Chem. Soc. 99, 4899-4907 (1977).
19. Wold, S., in: van de Waterbeemd, H. (Ed.), Chemometric Methods in Molecular Design, Methods and Principles in Medicinal Chemistry Vol. 2, Verlag Chemie, Weinheim 1995, pp. 195-218.
20. Baroni, M., Costantino, G., Cruciani, G., Riganelli, D., Valigi, R. and Clementi, S., Quant. Struct.-Act. Relat. 12, 9-20 (1993).
21. Lindgren, F., Geladi, P., Rannar, S. and Wold, S., J. Chemom. 8, 349-363 (1994).
22. Clark, M. and Cramer III, R.D., Quant Struct.-Act. Relat. 12, 137-145 (1993).
23. Sutter, J.M. and Kalivas, J.H., Microchem. J. 47, 60-66 (1993).