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Pure Appl. Chem., 2004, Vol. 76, No. 5, pp. 907-914

Predicting drug metabolism: Concepts and challenges

B. Testa, A.-L. Balmat and Anthony Long

Institute of Medicinal Chemistry, University of Lausanne, CH-1015 Lausanne, Switzerland;> Lhasa Ltd., Department of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK

Abstract: 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.