AI Article Synopsis
- In silico tools are increasingly utilized to predict the structure of metabolites based on where they are metabolized, ensuring they align with the catalytic center of cytochrome enzymes.
- The minireview focuses on three key aspects of in silico methods for predicting the ADME properties of compounds: modeling drug metabolizing enzymes, predicting metabolites, and analyzing substrate specificity through pharmacophore models.
- The application of these in silico methods is also expanded to the research of Chinese herbal medicines (CHM).
Article Abstract
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.
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| http://dx.doi.org/10.2174/1389200218666170316094104 | DOI Listing |
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