Predicting drug metabolism: Concepts and challenges

The paper begins with a discussion of the needs and goals of metabolic predictions in early drug research. Major difficulties toward this objective are examined, mainly the various substrate and product selectivities characteristic of drug metabolism. In a second part, we classify and summarize the...

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Bibliographic Details
Published in:Pure and applied chemistry 2004-01, Vol.76 (5), p.907-914
Main Authors: Testa, B., Balmat, A.-L., Long, Anthony
Format: Article
Language:English
Subjects:
Metabolism
Predictions
Substrates
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Summary:The paper begins with a discussion of the needs and goals of metabolic predictions in early drug research. Major difficulties toward this objective are examined, mainly the various substrate and product selectivities characteristic of drug metabolism. In a second part, we classify and summarize the major in silico methods used to predict drug metabolism. A discrimination is thus made between “local ”and “global ”systems. In the last part of the paper, the program METEOR is presented and evaluated using the published metabolic data of 10 substrates.
ISSN:0033-4545
1365-3075
DOI:10.1351/pac200476050907