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- W2880208062 abstract "The influence of pH on human intestinal absorption is frequently not considered in early drug discovery studies in the modelling and subsequent prediction of intestinal absorption for drug candidates. To bridge this gap, in this study, experimental membrane permeability data were measured for current and former drug substances with a parallel artificial membrane permeability assay (PAMPA) at different pH values (3, 5, 7.4 and 9). The presented data are in good agreement with human intestinal absorption, showing a clear influence of pH on the efficiency of intestinal absorption. For the measured data, simple and general quantitative structure-activity relationships (QSARs) were developed for each pH that makes it possible to predict the pH profiles for passive membrane permeability (i.e., a pH-permeability profile), and these predictions coincide well with the experimental data. QSARs are also proposed for the data series of highest and intrinsic membrane permeability. The molecular descriptors in the models were analysed and mechanistically related to the interaction pattern of permeability in membranes. In addition to the regression models, classification models are also proposed. All models were successfully validated and blind tested with external data. The models are available in the QsarDB repository (http://dx.doi.org/10.15152/QDB.203)." @default.
- W2880208062 created "2018-07-19" @default.
- W2880208062 creator A5023083390 @default.
- W2880208062 creator A5051041102 @default.
- W2880208062 date "2018-10-01" @default.
- W2880208062 modified "2023-09-29" @default.
- W2880208062 title "pH-permeability profiles for drug substances: Experimental detection, comparison with human intestinal absorption and modelling" @default.
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- W2880208062 doi "https://doi.org/10.1016/j.ejps.2018.07.014" @default.
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