Prediction of molecular polar surface area and bioabsorption
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United States of America Patent
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Feb 18, 2003
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N/A
app pub date -
Apr 19, 2000
filing date -
Apr 19, 2000
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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 of candidate compounds use the polar surface area and the octanol/water partition coefficient as descriptors.
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