Prediction drug metabolism

Testa B, Balmat AL, Long A, Judson P. Predicting drug metabolism—an evaluation of the expert system METEOR. Chem Biodiversity 2005 2 872-85. 

Ekins, S. (2003) In silico approaches to predicting drug metabolism, toxicology and beyond. Biochemical Society Transactions, 31, 611-614. 

Testa, B., Balmat, A.L., Long, A. and Judson, P. (2005) Predicting drug metabolism-an evaluation of the expert system METEOR. Chemical and Biodiversity, 2, 872-885. 

Zamora, I., Afzelius, L. and Crudani, G. (2003) Predicting drug metabolism a site of metabolism prediction tool applied to the cytochrome P450 2 C9. Journal of Medicinal Chemistry, 46, 2313—2324. 

Predicting drug metabolism induction in silico. Current Topics in Medicinal Chemistry, 6, 1627-1640. 

G. Predicting drug metabolism a site of metabolism prediction tool applied to the... 

At least two systems can be cited as catalysts of peroxide oxidation the first are the iron (III) porphyrins (44) and the second are the Gif reagents (45,46), based on iron salt catalysis in a pyridine/acetic acid solvent with peroxide reagents and other oxidants. The author s opinion is that more than systems for stress testing these are tools useful for the synthesis of impurities, especially epoxides. From another point of view, they are often considered as potential biomimetic systems, predicting drug metabolism. Metabolites are sometimes also degradation impurities, but this is not a general rule, because enzymes and free radicals have different reactivity an example is the metabolic synthesis of arene oxides that never can be obtained by radical oxidation. 

This chapter contains a brief discussion of allometry, physiological pharmacokinetics, and the use of in vitro systems to predict drug metabolism in experimental animals and human study participants. 

Ekins S. Computer methods for predicting drug metabolism. In Ekins S, editor, Computer applications in pharmaceutical research and development. Hoboken, NJ Wiley, 2006. p. 445-68. 

In silico approaches to predict drug metabolism are of particular interest to the pharmaceutical industry as having the potential to impact the early drug discovery process as well as in the candidate selection phase. The identification of metabolic soft spots in a new chemical entity could help improve the hepatic... 

Testa, B., Balmat, A.-L., and Long, A., Predicting Drug Metabolism Concepts and Challenges, PureAppl. Chem., 76, 907, 2004. 

Hawkins, D.R., Taylor, J.B., and Triggle, D.J., Comprehensive expert systems to predict drug metabolism, in Comprehensive Medicinal Chemistry II, Elsevier, Oxford, U.K., 795, 2007. 

Testa, B. et al., Predicting drug metabolism—An evaluation of the expert system METEOR, Chem. Biodivers., 2(7), 872, 2005. 

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