Template constrained fragment alignment used to identify fragments of similar shape and activity in drug development
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United States of America Patent
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Aug 6, 2013
Grant Date -
Nov 17, 2011
app pub date -
Jan 31, 2011
filing date -
Jan 29, 2010
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Abstract
The computational drug discovery method disclosed herein permits a user to specify a three dimensional representation of a molecular fragment derived from a query molecule involved in a drug interaction that then serves as a template to which fragments derived from molecules in database libraries may be aligned. The likely activity of the substitution of the fragment from the database library for the fragment from the query molecule may then be predicted by appropriate shape characterization and CoMFA analysis. The spatial three dimensional representation of the query fragment may be developed from binding data, crystallographic data, modeling data, or any other biophysical or biochemical technique.
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