In silico methods for predicting ligand binding determinants of cytochromes P450

Marcel J. de Groot, Stewart B. Kirton, Michael J. Sutcliffe

    Research output: Contribution to journalArticlepeer-review

    Abstract

    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 from 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. © 2004 Bentham Science Publishers Ltd.
    Original languageEnglish
    Pages (from-to)1803-1824
    Number of pages21
    JournalCurrent Topics in Medicinal Chemistry
    Volume4
    Issue number16
    DOIs
    Publication statusPublished - 2004

    Keywords

    • 3D-QSAR
    • Comparative models
    • Cytochrome P450
    • DMPK
    • Drug metabolism
    • Homology models
    • Pharmacophore models

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