Prediction of Drug Metabolism

Bugrim A, Nikolskaya T, Nikolsky Y. Early prediction of drug metabolism and toxicity systems biology approach and modeling. Drug Discov Today 2004 9 127-35. 

Erhardt PW. A human drug metabolism database potential roles in the quantitative predictions of drug metabolism and metabolism-related drug-drug interactions. Curr Drug Metab 2003 4 411-22. 

To correctly predict overall oral absorption, drug metabolism in intestinal epithelial cells by cytochrome P450 enzymes should also be considered. The prediction of drug metabolism has already been covered in detail in Chapter 18. 

Keseru, G. M. (2001) A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism. J. Comput. Aid. Molec. Design 15, 649-657. 

De Buck, S.S., Sinha, V.K., Eenu, L.A., Gilissen, R.A.H.J., Mackie, C.E. and Nijsen, M.J. (2007) The prediction of drug metabolism, tissue distribution, and bioavailability of 50 structurally diverse compounds in rat using mechanism-based absorption, distribution, and metabolism prediction tools. Drug Metabolism and Disposition The Biological Fate of Chemicals, 35, 649-659. 

Vermeulen NPE. Prediction of drug metabolism the case of cytochrome P450 2D6. Curr Top Med Chem 2003 3 1227-1239. 

Madden, J. C., Cronin, M. T. Structure-based methods for the prediction of drug metabolism. Expert Opin. Drug Metab. Toxicol. 2006, 2, 545-557. 

Pelkonen, O. et al., Prediction of drug metabolism and interactions on the basis of in vitro investigations, Basic Clin. Pharmacol. Toxicol., 96, 167, 2005. 

Predictions of drug metabolism based on quantitative structure-metabolism relationships (QSMRs), expert systems, and molecular modeling of enzymatic sites The consequences of such reactions on activation and inactivation, toxification, and detoxification Prodrug and soft drug design Changes in physicochemical properties (pKa, lipophilicity, etc.) resulting from biotransformation... 

Screen for Fligh Affinity Cytochrome P450cam Substrates. Implications for In Silico Prediction of Drug Metabolism. 

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