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

G - Physics

01

N

G01N 33/48 (2006.01) G01N 33/68 (2006.01)

Patent

CA 2404929

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.

On calcule la zone de surface polaire sans référence aux structures moléculaires tridimensionnelles en utilisant une équation linéaire comprenant des numérations d'azote, d'oxygène et de clusters atomiques liés. Des techniques et des système destinés à prévoir l'absorption intestinale et la pénétration de la barrière hémato-encéphalique de composés candidat utilise la zone de surface polaire et les coefficient de répartition octanol/eau comme descripteurs.

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