Structure-based methods for the prediction of drug metabolism

There is a tantalising possibility that we may be able to predict the metabolism of a drug directly from its structure, thus obviating the requirement for animal tests in this area. There are a number of techniques that can be used to estimate a range of events associated with metabolism, and may allow us to achieve this aim. This paper considers the role of (quantitative) structure-activity relationships, and pharmacophore and homology modelling in the prediction of metabolism. Examples are also presented where such approaches have been formalised into expert systems. Clearly, many advances have been made in this area in recent years. Discussed herein is the importance of fully integrating the diverse systems and approaches available to fulfil the aspiration to predict metabolism directly from structure.