Prediction of molecular polar surface area and bioabsorption
US7113870B2 · kind B2 · utility
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12Claims
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Key dates
| Filing date | Oct 11, 2002 |
| Grant date | Sep 26, 2006 |
| Priority date | — |
| Expiry date | Feb 14, 2023 |
Classification
- Technology area (CPC Y)Emerging Cross-Sectional Technologies
- CPC primaryY10S707/99943
- WIPO fieldMeasurement
- WIPO sectorInstruments
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.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.