P450 metabolism

Quantum mechanical simulation of drug metabolism

Using StarDrop's P450 metabolism models you can quickly identify the regions of your compounds that are most vulnerable to metabolism by the major drug metabolising isoforms of cytochrome P450 and predict the metabolites formed.

StarDrop's P450 metabolism models predict the regioselectivity of metabolism by seven of the major drug metabolising isoforms of Cytochrome P450 enzymes. Each model identifies the sites at which metabolism is likely to occur if the compound is a substrate of that isoform. In addition, predictions of the resulting metabolite structures aid metabolite ID and analysis of the properties of potential metabolites.

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 a measure of the vulnerability of each site to metabolism by CYP3A4 on an absolute scale. This 'metabolic landscape' provides valuable additional information that guides the redesign of compounds to improve their metabolic stability.

StarDrop's CYP450 module enables you to predict metabolic vulnerability for the P450 isoforms:

  • CYP3A4
  • CYP2D6
  • CYP2C9
  • CYP1A2
  • CYP2C19
  • CYP2C8
  • CYP2E1

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,or to arrange an online demonstration and perhaps try StarDrop for yourself, please contact us.

StarDrop - P450 Metabolic Regioselectivity StarDrop - P450 Metabolism
For an example of how StarDrop's P450 models can be used in compound design take a look at the case study "Redesign to resolve metabolic liabilities"
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