Prediction of molecular polar surface area and bioabsorption
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United States of America Patent
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Sep 26, 2006
Grant Date -
Jun 19, 2003
app pub date -
Oct 11, 2002
filing date -
Apr 19, 2000
priority date (Note) -
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Abstract
The polar surface area of molecules is computed without reference to three dimensional molecular structures using a linear equation incorporating counts of nitrogens, oxygens, and related atom clusters. Methods and systems for predicting intestinal absorption and blood brain barrier penetration of candidate compounds use the polar surface area and the octanol/water partition coefficient as descriptors.
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