A study on the method of prediction of metabolites produced by cytochrome P450

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Aiming at development of the simple and easy method for the prediction of the metabolite by cytochrome P450(CYP), a study for the establishment of basic theory was performed. Metabolites were predicted by docking known compounds with CYP in silico and by estimating activation energies for metabolism by means of quantum chemistry. The theoretical prediction was examined the right or wrong by comparing it with experimental results. As a result, metabolites originated in some pharmaceuticals were able to predict theoretically.