Prediction of molecular polar surface area and bioabsorption

Details Prediction of molecular polar surface area and bioabsorption Prediction of molecular polar surface area and bioabsorption

2006-09-26

2006-09-26

Zeman, Mary K. (Department: 1631)

Data processing: measuring, calibrating, or testing

Measurement system in a specific environment

Biological or biochemical

C702S020000, C702S022000, C702S030000, C702S032000, C707S793000, C703S011000

Reexamination Certificate

active

07113870

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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