Nowadays, in silico tools are widely used to provide the potential structure of the metabolites formed
depending on the site of metabolism. These methods can also highlight the molecular moieties that help to direct the
molecule into the cytochrome cavity so that the site of metabolism is in proximity to the catalytic center. In this minireview,
we summarized three aspects of the in silico methods in the application of prediction of ADME (absorption,
distribution, metabolism and excretion) properties of compounds: structure-based approaches for predicting molecular
modeling of drug metabolizing enzymes; in silico metabolite prediction; and pharmacophore models for analysis
substrate specificity. Moreover, we also extended the in silico studies in Chinese herbal medicines (CHM) research.