期刊
CURRENT TOPICS IN MEDICINAL CHEMISTRY
卷 4, 期 16, 页码 1803-1824出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/1568026043387061
关键词
cytochrome P450; pharmacophore models; 3D-QSAR; comparative models; homology models; drug metabolism; DMPK
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.
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