Drug metabolism in silico – the knowledge-based expert system approach. Historical perspectives and current strategies

Drug metabolism in silico is briefly discussed in terms of the importance of understanding the mechanistic basis of drug molecule biotransformation in vivo and its consequences in terms of changes in the properties of metabolites relative to those of the parent compound. A basic overview of an expert system is presented, along with how these general principles apply to expert systems for the prediction of xenobiotic metabolism. A brief history of the development of these systems is also presented. Methods for increasing both the sensitivity and selectivity of prediction are outlined and the benefits of using complementary prediction systems in a conjoint manner are proposed.