A large number of computational methodologies have been used to predict, and thus help explain, the metabolism catalysed by the enzymes of the cytochrome P450 superfamily (P450s). A summary of the methodologies and resulting models is presented. This shows that investigations so far have focused on just a few of the many P450s, mainly those that are involved in drug metabolism. The models have evolved Prom simple comparisons of known substrates to more elaborate models requiring considerable computer power. These help to explain and, more importantly, predict the involvement of P450s in the metabolism of specific compounds.

Original languageEnglish
Pages (from-to)1803-1824
Number of pages22
JournalCurrent Topics in Medicinal Chemistry
Issue number16
Publication statusPublished - 2004


Dive into the research topics of 'In silico methods for predicting ligand binding determinants of cytochromes P450'. Together they form a unique fingerprint.

Cite this