Relating Caco-2 permeability to molecular properties using block relevance analysis
نویسندگان
چکیده
منابع مشابه
Quantitative analysis of lab-to-lab variability in Caco-2 permeability assays.
In this study, Caco-2 permeability results from different laboratories were compared. Six different sets of apparent permeability coefficient (Papp) values reported in the literature were compared to experimental Papp obtained in our laboratory. The differences were assessed by determining the root mean square error (RMSE) values between the datasets, which reached levels as high as 0.581 for t...
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The present work aimed at recovering, purifying, and testing rice cystatin or oryzacystatin I (OCI) bioavailability, to provide scientific evidence that rice cystatin can be used as a functional food ingredient. OCI was extracted from rice bran using 25 mM sodium phosphate buffer containing 0.15 M NaCl at pH 7.0. The resulting homogenate was heat treated, cooled and precipitated with ammonium s...
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Caco-2 cells are currently the most used in vitro tool for prediction of the potential oral absorption of new drugs. The existence of computational models based on this data may potentiate the early selection process of new drugs, but the current models are based on a limited number of cases or on a reduced molecular space. We present an artificial neural network based only on calculated molecu...
متن کاملPredicting Caco-2 permeability using support vector machine and chemistry development kit.
PURPOSE To predict Caco-2 permeability is a valuable target for pharmaceutical research. Most of the Caco-2 prediction models are based on commercial or special software which limited their practical value. This study represents the relationship between Caco-2 permeability and molecular descriptors totally based on open source software. METHODS The Caco-2 prediction model was constructed base...
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The correlations between Caco-2 permeability (logPapp) and molecular properties have been investigated. A training set of 77 structurally diverse organic molecules was used to construct significant QSAR models for Caco-2 cell permeation. Cellular permeation was found to depend primarily upon experimental distribution coefficient (logD) at pH = 7.4, high charged polar surface area (HCPSA), and r...
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ژورنال
عنوان ژورنال: MedChemComm
سال: 2015
ISSN: 2040-2503,2040-2511
DOI: 10.1039/c4md00470a