One-dimensional QSAR models
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United States of America Patent
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Issued Date -
Sep 14, 2006
app pub date -
Nov 21, 2005
filing date -
Nov 19, 2004
priority date (Note) -
Abandoned
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Abstract
A set of molecules, the members of which have the same type of biological activity, are represented as one-dimensional strings of atoms. The one-dimensional strings of all members of the set are aligned, in order to obtain a multiple alignment profile of a consensus active compound. The one-dimensional multiple alignment profile is used in deriving a one-dimensional QSAR model to identify other compounds likely to have the same biological activity, and also may be used to derive a three-dimensional multiple alignment profile of the molecules in the set.
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