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.

B C Cupid; E Holmes; I D Wilson; J C Lindon; J K Nicholson

doi:10.1080/004982599238795

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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.

B C Cupid·E Holmes·I D Wilson·J C Lindon·J K Nicholson

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Abstract

1. Quantitative relationships between molecular physico-chemical properties of 22 substituted benzoic acids and the extent of excretion of their metabolites in rat urine have been investigated using computational chemistry and multivariate statistics. 2. A data set of 34 theoretically derived physico-chemical descriptors calculated was used to classify the benzoic acids according to their predominant urinary metabolic fate. 3. Quantitative structure-metabolism relationships were obtained by linear regression using combinations of physico-chemical descriptors allowing the prediction of % urinary excretion of glycine (r = 0.73) and glucuronide conjugates (r = 0.82) and % urinary excretion of the parent compound (r = 0.91).

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Animals Benzoates Computer Simulation Linear Models Models, Biological Models, Statistical Pattern Recognition, Automated Rats Regression Analysis Structure-Activity Relationship Journal Article Research Support, Non-U.S. Gov't

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B C Cupid, E Holmes, I D Wilson, J C Lindon, J K Nicholson. 1999. 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.. https://doi.org/10.1080/004982599238795

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