QSPR and QSMR

As a possible alternative to in vitro metabolism studies, QSAR and molecular modelling may play an increasing role. Quantitative stracture-pharmacokinetic relationships (QSPR) have been studied for nearly three decades [42,45-52]. These are often based on classical QSAR approaches based on multiple linear regression. In its most simple form, the relationship between PK properties and lipophilicity has been discussed by various workers in the field [36, 49, 50]. 

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]. 

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