An electron-conformational method of identification of pharmacophore and anti-pharmacophore shielding: Application to rice blast activity

Journal of Computer-Aided Molecular Design

Volumn 13, Issue 4, 1999, Pages 419-434

  Bersuker, Isaac B ^a,b   Bahceci, Süleyman ^a   Boggs, James E ^a   Pearlman, Robert S ^b  

^a The University of Texas at Austin   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

Drug design; Molecular modeling; QSAR

Indexed keywords

BOLTZMANN EQUATION; COMPUTATIONAL CHEMISTRY; CONFORMATIONS; FORECASTING; MATRIX ALGEBRA; PHARMACODYNAMICS; QUANTUM THEORY;

ACTIVE COMPOUNDS; DRUG DESIGN; MATRIX; MATRIX ELEMENTS; METHOD OF IDENTIFICATIONS; MOLECULAR SYSTEMS; PHARMACOPHORES; QSAR; RICE BLASTS; TRAINING SETS;

SHIELDING;

QUINOLINE DERIVATIVE;

ARTICLE; CHIRALITY; COMPUTER AIDED DESIGN; CONFORMATION; DRUG DESIGN; DRUG SCREENING; ELECTRON; ELECTRONICS; GEOMETRY; MOLECULAR MODEL; PHARMACOPHORE; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RICE BLAST ACTIVITY;

EID: 0032790242     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008052914704     Document Type: Article

References (30)

1. Marshall, G.R., In Wolff, M.E. (Ed.) Burger's Medicinal Chemistry and Drug Discovery, Vol. 1, John Wiley and Sons, New York, NY, 1995, pp. 573-659.
2. Kubinyi, H. (Ed.) 3D QSAR in Drug Design: Theory, Methods and Applications, ESCOM, Leiden, The Netherlands, 1993.
3. Höltje, H.D. and Folkers, G., In Mannhold, R., Kubinyi, H. and Timmerman, H. (Eds.) Molecular Modeling: Basic Principles and Applications, VCH Publishers, New York, NY, 1997, pp. 9-61.
4. Cohen, N.C. (Ed.) Guidebook on Molecular Modeling in Drug Design, Academic Press, New York, NY, 1996.
5. Oprea, T.I. and Waller, C.L., In Lipkowitz, K.B. and Boyd, D.B. (Eds.) Review of Computational Chemistry, Vol. 11, Wiley-VCH, New York, NY, 1997, pp. 127-182.
6. Martin, Y.C., In Martin, Y.C. and Willett, P. (Eds.) Designing Bioactive Molecules, American Chemical Society, Washington, DC, 1998, pp. 121-148.
7. Greco, G., Novellino, E. and Martin, Y.C., In Lipkowitz, K.B. and Boyd, D.B. (Eds.) Review of Computational Chemistry, Vol. 11, Wiley-VCH, New York, NY, 1997, pp. 183-240.
8. Jurs, P.C., Chou, J.T. and Yuan, M., In Olson, E.C. and Christofferson, R.E. (Eds.) Computer-Assisted Drug Design, ACS Symposium Series 112, American Chemical Society, Washington, DC, 1979, pp. 103-129.
9. Doucet, J.P. and Weber, J., Computer-Aided Molecular Design: Theory and Applications, Academic Press, San Diego, CA, 1996, pp. 364-404.
10. Bersuker, I.B. and Dimoglo, A.S., In Lipkowitz, K.B. and Boyd, D.B. (Eds.) Review of Computational Chemistry, Vol. 2, VCH, New York, NY, 1991, pp. 423-460.
11. Bersuker, I.B., Dimoglo, A.S., Gorbachov, M.Yu., Pesaro, M. and Vlad, P.F., New J. Chem., 15 (1991) 307.
12. Bersuker, I.B., Dimoglo, A.S. and Gorbachov, M.Yu., Nahrung-Food, 32 (1988) 461.
13. Bersuker, I.B., Dimoglo, A.S. and Gorbachov, M.Yu., Nahrung-Food, 33 (1989) 405.
14. Bersuker, I.B., Dimoglo, A.S. and Gorbachov, M.Yu., In Hadzi, D. and Jerman-Blazic, B. (Eds.) QSAR in Drug Design and Toxicology, Vol. 10, Elsevier, Amsterdam, 1987, pp. 43-48.
15. Bersuker, I.B., Dimoglo, A.S., Gorbachov, M.Yu., Vlad, P.F. and Koltsa, M.N., In Hadzi, D. and Jerman-Blazic, B. (Eds.) QSAR in Drug Design and Toxicology, Vol. 10, Elsevier, Amsterdam, 1987, pp. 340-342.
16. Bersuker, I.B., Dimoglo, A.S. and Gorbachov, M.Yu., Bioorgan. Khim., 13 (1987) 38.
17. Bersuker, I.B. and Dimoglo, A.S., In First World Congress on the Health Significance of Garlic and Garlic Constituents, Washington, DC, 1990.
18. Dimoglo, A.S., Bersuker, I.B., Popa, D.P. and Kuchkova, K.I., Theor. I Eksp. Khim., 5 (1989) 590.
19. Dimoglo, A.S., Vlad, P.F., Shvets, N.M., Koltsa, M.N., Guzel, Y., Saracoglu, M., Saripinar, E. and Patat, S., New. J. Chem., 19 (1995) 1217.
20. Dimoglo, A.S., Beda, A.A., Shvets, N.M., Gorbachov, M.Yu., Kheifits, L.A. and Aulchenko, I.S., New. J. Chem., 19 (1995) 149.
21. Guzel, Y., J. Mol. Struct. (Theochem), 366 (1996) 131.
22. Guzel, Y., Saripinar, E. and Yildirim, I., J. Mol. Struct. (Theochem), 418 (1997) 83.
23. Kansy, M., Ulmshneider, M. and van de Waterbeemd, H., In Sanz, I., Giraldo, J. and Manaut, F. (Eds.), QSAR and Modelling: Concepts, Computational Tools and Biological Applications, Prous Science Publishers, Barcelona, Spain, 1995, pp. 633-638.
24. Fukui, K., Theory of Orientation and Stereoselection, Springer-Verlag, Berlin, 1975, p. 134.
25. Klopman, G., In Klopman, G. (Ed.) Chemical Reactivity and Reaction Paths, Wiley, New York, NY, 1974, pp. 55-165.
26. Pearlman, R.S., In Kubinyi, H. (Ed.) 3D QSAR in Drug Design: Theory, Methods and Applications, ESCOM, Leiden, 1993, pp. 41-79.
27. SPARTAN, V. 5.0.3, Wavefunction, Inc., Irvine, CA, 1997.
28. MATLAB, V. 5.2.1, Mathworks, Inc., Natick, MA, 1998.
29. Dreikorn, B.A. and Thibault, T.D., Triazolo(4,3a)quinoxalines for the Control of Rice Blast, US Patent 4,008,322, 1977.
30. Dreikorn, B.A and Durst, G.L., In Baker, D.R., Fenyes, J.G. and Basarab, G.S. (Eds.) Synthesis and Chemistry of Agrochemicals IV, ACS Symposium Series 584, American Chemical Society, Washington, DC, 1995, pp. 354-374.