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• W2565968085 abstract "Tissue partitioning is an important component of drug distribution and half-life. Protein binding and lipid partitioning together determine drug distribution.Two structure-based models to predict partitioning into microsomal membranes are presented. An orientation-based model was developed using a membrane template and atom-based relative free energy functions to select drug conformations and orientations for neutral and basic drugs.The resulting model predicts the correct membrane positions for nine compounds tested, and predicts the membrane partitioning for n = 67 drugs with an average fold-error of 2.4. Next, a more facile descriptor-based model was developed for acids, neutrals and bases. This model considers the partitioning of neutral and ionized species at equilibrium, and can predict membrane partitioning with an average fold-error of 2.0 (n = 92 drugs).Together these models suggest that drug orientation is important for membrane partitioning and that membrane partitioning can be well predicted from physicochemical properties." @default.
• W2565968085 created "2017-01-06" @default.
• W2565968085 creator A5012657772 @default.
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• W2565968085 date "2016-12-15" @default.
• W2565968085 modified "2023-10-17" @default.
• W2565968085 title "Drug Distribution. Part 1. Models to Predict Membrane Partitioning" @default.
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• W2565968085 doi "https://doi.org/10.1007/s11095-016-2085-z" @default.
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