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        In silico methods for predicting ligand binding determinants of cytochromes P450

        Author
        de Groot, M. J.
        Kirton, S. B.
        Sutcliffe, M. J.
        Attention
        2299/11435
        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 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.
        Publication date
        2004
        Published in
        Current Topics in Medicinal Chemistry
        Other links
        http://hdl.handle.net/2299/11435
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