Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics

To be useful, a system which predicts the metabolic fate of a chemical should predict the more likely metabolites rather than every possibility. Reasoning can be used to prioritize biotransformations, but a real biochemical domain is complex and cannot be fully defined in terms of the likelihood of...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2003-09, Vol.43 (5), p.1371-1377
Main Authors: Button, William G, Judson, Philip N, Long, Anthony, Vessey, Jonathan D
Format: Article
Language:English
Subjects:
Cyclohexanols - chemistry
Cyclohexanols - metabolism
Expert Systems
Mianserin - chemistry
Mianserin - metabolism
Models, Biological
Naltrexone - analogs & derivatives
Naltrexone - chemistry
Naltrexone - metabolism
Phenothiazines - chemistry
Phenothiazines - metabolism
Quaternary Ammonium Compounds
Venlafaxine Hydrochloride
Xenobiotics - chemistry
Xenobiotics - metabolism
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Summary:To be useful, a system which predicts the metabolic fate of a chemical should predict the more likely metabolites rather than every possibility. Reasoning can be used to prioritize biotransformations, but a real biochemical domain is complex and cannot be fully defined in terms of the likelihood of events. This paper describes the combined use of two models for reasoning under uncertainty in a working system, METEORone model deals with absolute reasoning and the second with relative reasoning.
ISSN:0095-2338
1549-960X
DOI:10.1021/ci0202739