Summary
The metabolic pathways of medazepam, oxazepam, and diazepam were modeled using graph-theoretic transforms which are incorporable into computer-assisted metabolic analysis programs. The information, represented in the form of a graph-theoretic transform kit, which was obtained from these pathways was then used to predict the metabolites of other benzodiazepine compounds. The transform kits gave statistically significant predictions with respect to a statistical method for evaluating the performance of the transform kits.
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References
Bodor, N., Trends Pharm. Sci., 3 (1982) 53.
Caldwell, J. and Hutt, A.J., In Caldwell, J. and Paulson, G.D. (Eds.), Foreign Compound Metabolism, Taylor & Francis, London, 1984, pp. 101–108.
Case, D.E., In Caldwell, J. and Paulson, G.D. (Eds.), Foreign Compound Metabolism, Taylor & Francis, London, 1984, pp. 119–122.
Barcza, S., Kelly, L.A. and Lenz, C.D., J. Chem. Inf. Comput. Sci., 30 (1990) 243.
Darvas, F., J. Mol. Graphics, 6 (1988) 80.
Lindsay, R.K., Buchanan, B.G., Feigenbaum, E.A. and Lederberg, J., Applications of Artificial Intelligence for Organic Chemistry: The Dendral Project, McGraw-Hill Book Co., New York, 1980.
Wilcox, C.S. and Levinson, R.A., In Pierce, T.H. and Hohne, B.A. (Eds.), Artificial Intelligence Applications in Chemistry (ACS Symposium Series 306) American Chemical Society, Washington, DC, 1986, pp. 209–230.
Yanaka, M., Nakamura, K., Kurumisawa, A. and Wipke, W.T., In Fauch'ere, J.L. (Ed.), QSAR: Quantitative Structure-Activity Relationships in Drug Design, Alan R. Liss, Inc., New York, 1989, pp. 147–150.
Johnson, M.A., Gifford, E. and Tsai, C.-C., In Johnson, M.A. and Maggiora, G.M. (Eds.), Concepts and Applications of Molecular Similarity, John Wiley & Sons, New York, 1990, pp. 289–320.
Zou, Y., Johnson, M.A. and Tsai, C.-C., J. Chem. Inf. Comput. Sci., (1991) in press.
Wipke, W.T., Ouchi, G.I. and Chou, J.T., In Goldberg, L. (Ed.), Structure-Activity Correlations as Predictive Tools in Toxicology, Hemisphere Publishing Co., Washington, DC, 1983, pp. 151–169.
Tinker, J.F. and Gelernter, H., J. Comput. Chem., 7 (1986) 657.
Hansch, C., Drug Metab. Rev., 1 (1972) 1.
Hollister, L.E., Clinical Pharmacology of Psychotherapeutic Drugs, 2nd edn., Churchill Livingstone, New York, 1983.
Schutz, H., Benzodiazepines, Springer-Verlag, Berlin, 1982.
Testa, B. and Jenner, P., Drug Metabolism: Chemical and Biochemical Aspects, Marcel Dekker, New York, 1976.
Fujita, S., J. Chem. Inf. Comput. Sci., 26 (1986) 205.
F8jita, S., J. Chem. Inf. Comput. Sci., 27 (1987) 120.
Conover, W.J., Practical Nonparametric Statistics, John Wiley & Sons, New York, 1980.
Johnson, M., Gifford, E. and Tsai, C.-C., In Johnson, M.A. and Maggiora, G.M. (Eds.), Concepts and Applications of Molecular Similarity, John Wiley & Sons, New York, 1990, pp. 289–320.
Johnson, M., Naim, M., Nicholson, V. and Tsai, C.-C., In King, R.B. and Rouvray, D.H. (Eds.), Graph Theory and Topology in Chemistry, Elsevier, Amsterdam, 1987, pp. 219–225.
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Gifford, E., Johnson, M. & Tsai, Cc. A graph-theoretic approach to modeling metabolic pathways. J Computer-Aided Mol Des 5, 303–322 (1991). https://doi.org/10.1007/BF00126665
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DOI: https://doi.org/10.1007/BF00126665