Computational Approaches in PK and Metabolism

A number of approaches are available or under development to predict metabolism, including expert systems such as MetabolExpert (Compudrug), Meteor (Lhasa), MetaFore [42] and the databases Metabolite (MDL) and Metabolism (Synopsys) [43]. Ultimately such programs may be linked to computer-aided toxicity prediction based on quantitative structure-toxicity relationships and expert systems for toxicity evaluation such as DEREK (Lhasa) (see also Chapter 8) [44]. 

QSAR and neural network approaches in combination with physiologicaUy-based pharmacokinetic (PBPK) modelling hold promise in becoming a powerful tool in drug discovery [45]. Below we briefly discuss some of these studies. 

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