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A graph-theoretic approach to modeling metabolic pathways (1991)

Gifford, Eric ; Johnson, Mark ; Tsai, Chun-che

Springer

Journal of computer aided molecular design 5 (1991), S. 303-322

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ISSN: 1573-4951

Keywords: Modeling metabolic pathways ; Chemical graphs ; Artificial intelligence ; Transforms

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00126665

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