Predicting drug metabolism: Concepts and challenges
B. Testa, A.-L. Balmat, and A. 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.
*Lecture presented at the Polish-Austrian-German-Hungarian-Italian
Joint Meeting on Medicinal Chemistry, Krak�w, Poland, 15-18 October
2003. Other presentations are published in this issue, pp.
907 -1032.
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