Quantitative structure-metabolism

Balakin KV, Ekins S, Bugrim A, Ivanenkov YA, Korolev D, Nikolsky Y, et al. Quantitative structure-metabolism relationship modeling of the metabolic V-dealkylation rates. Drug Metab Dispos 2004 32 1111-20. 

P. Buchwald, N. Bodor, Quantitative Structure-Metabolism Relationships Steric and Nonsteric Effects in the Enzymatic Hydrolysis of Noncongeneric Carboxylic Esters , J. Med. Chem. 1999, 42, 5160-5168. 

Quantitative Structure-Metabolism Relationships in Prodrug Design... 

In summary, the above discussion illustrates how metabolic data for large series of analogous compounds may be amenable to quantitative structure-metabolism relationships. In ideal cases, such regression equations may even have some predictive power and can lead to mechanistic insights. 

Similarly, quantitative structure-metabolism relationships (QSMR) have been studied [42]. QSAR tools, such as pattern recognition analysis, have been used to e. g. predict phase II conjugation of substituted benzoic acids in the rat [53]. 

Cupid, B.C., Beddell, C.R., Lindon, J.C., Wilson, I.D. and Nicholson, J.K., Quantitative structure-metabolism relationships for substituted benzoic acids in the rabbit prediction of urinary excretion of glycine and glucuronide conjugates, Xenobiotica, 26, 157-176, 1996. 

Quantitative structure metabolism relationships (QSMR) were pioneered by Hansch and coworkers [13-16] using very small sets of similar molecules and... 

Buchwald P, Bodor N. Quantitative structure-metabolism relationships Steric and non steric effects in the enzymatic hydrolysis of noncongener carboxylic esters. J Med Chem 1999 42 5160-8. 

Holmes, E., Sweatman, B. C., Bollard, M. E., Blackledge, C. A., Beddell, C. R., Wilson, I. D., Lindon, J. C., and Nicholson, J. K. Prediction of urinary sulphate and glucuronide conjugate excretion for substituted phenols in the rat using quantitative structure-metabolism relationships. Xenobiotica 25 1269-1281, 1995. 

Altomare, C., Carrupt, P.-A., Gaillard, P., ElTayar, N., Testa, B. and Carotti, A. (1992) Quantitative structure-metabolism relationship analyses of MAO-mediated toxication of l-methyl-4-phenyl-... 

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... 

Hydrolytic Lability. Hydrolytic lability is also of considerable relevance therefore, a quantitative structure-metabolism relationship (QSMR) study was undertaken recently to identify a structure-based QSMR equation that is not limited to congener series (241). An equation accounting for 80% of the variability of the in vitro human blood logt, of seven different drug classes containing a total of 67... 

Quantitative Structure-Metabolism Relationships (QSMR) Using Computational Chemistry Pattern Recognition Analysis and Statistical Prediction of Phase II Conjugation Reactions of Substituted Benzoic Acids in the Rat. 

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