 | Quantum mechanical simulation of drug metabolism Using StarDrop's P450 metabolism models you can quickly identify the regions of your molecules that are most vulnerable to metabolism by the major drug metabolising isoforms of cytochrome P450. |
StarDrop's P450 metabolism models predict the regioselectivity of metabolism. However, while valuable, predicting the relative proportion of metabolite formation at different sites on a molecule is only a partial solution to designing more stable molecules. Therefore, StarDrop's quantum mechanical approach goes beyond other methods that predict only the sites of metabolism, to provide valuable additional information on the vulnerability of each site to metabolism by CYP3A4 on an absolute scale.
If you would like to know more about how these models work, take a look at the FAQs.
The P450 models are available as an optional module for StarDrop. To find out more about StarDrop and the P450 models, to arrange an online demonstration or to try StarDrop for yourself, please contact us.
