In silico predictive metabolism: a structural/electronic filter method.

This article reviews recent progress in our current fundamental understanding of structure, mechanism and metabolism of cytochrome P450s, the principal enzymatic system involved in phase I metabolism, with the aim of critically appraising the potential of in silico predictive metabolism based on CYP450 structure, CYP450-drug configuration sampling, and accurate quantum chemical determinants of the rate limiting steps of drug metabolism. Such an approach does not rely on training sets or multivariate statistical approaches. The latter approaches have been comprehensively described in a review by Wilson et al (Curr Opin Drug Discovery Dev (2003) 6(1):123-128).