MetaSite is a computational procedure that predicts
metabolic transformations related to cytochrome-mediated
reactions in phase I metabolism. Validation of the method
in more than forty pharmaceutical companies has shown that
the primary site of metabolism was found within the top
three MetaSite predictions for more than 85 percent of the
cases.
In addition, MetaSite provides the structure of the
metabolites formed with a ranking derived from the site of
metabolism predictions. The method also highlights the
molecular moieties that help to direct the molecule in the
cytochrome cavity such that the site of metabolism is in
proximity to the catalytic centre.
Directly blocking the primary site of metabolism can risk
creating an inhibitor of the cytochrome, or may negatively
affect the activity or selectivity of the compound towards
its therapeutic target. Modifying these contributing
moieties that most influence the site of metabolism can
bypass both of these potential problems.
MetaSite is the only software developed using experimental
information from the human CYP Consortium Initiative, a
joint venture between pharmaceutical companies and
Molecular Discovery, working together to solve the most
important issues in drug metabolism.

http://www.moldiscovery.com

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