3D quantitative structure-metabolism relationships

G. Cruciani, M. Pastor, S. dementi, GRIND (Grid Independent Descriptors) in 3D Structure-Metabolism Relationships. In Rational Approaches to Drug-Design, Proceedings of the European Symposium on Quantitative Structure-Activity Relationships, 2000,... 

Ekins, S., Bravi, G., Binkley, S., et al. (2000) Three- and four-dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors. Drug Metabolism and Disposition 28, 994-1002. 

Numerous quantitative structure-activity relationships have been derived for enzyme inhibitors, in some cases also for substrates. " Such in vitro data can be most easily correlated with physicochemical properties because binding or substrate behavior is not influenced by transport and other processes, such as absorption, distribution, metabolism, and/or elimination (the so-called ADME parameters). In addition, the precision and reproducibility of in vitro studies are much better than of animal studies because biological variability is eliminated. In some cases, the results of QSAR studies could be compared with protein 3D structures. " ... 

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