Prediction of the permeability of neutral drugs inferred from their solvation properties
KAUST Grant NumberKUK-I1-012-43
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AbstractMotivation: Determination of drug absorption is an important component of the drug discovery and development process in that it plays a key role in the decision to promote drug candidates to clinical trials. We have developed a method that, on the basis of an analysis of the dynamic distribution of water molecules around a compound obtained by molecular dynamics simulations, can compute a parameter-free value that correlates very well with the compound permeability measured using the human colon adenocarcinoma (Caco-2) cell line assay. Results: The method has been tested on twenty-three neutral drugs for which a consistent set of experimental data is available. We show here that our method reproduces the experimental data better than other existing tools. Furthermore it provides a detailed view of the relationship between the hydration and the permeability properties of molecules.
CitationMilanetti E, Raimondo D, Tramontano A (2015) Prediction of the permeability of neutral drugs inferred from their solvation properties. Bioinformatics: btv725. Available: http://dx.doi.org/10.1093/bioinformatics/btv725.
SponsorsKAUST Award No. KUK-I1-012-43 made by King Abdullah University of Scienceand Technology. Progetto di Ricerca di Università, anno 2014 - prot.C26A14RFYP, EPIGEN flagship Project and PRIN 20108XYHJS
PublisherOxford University Press (OUP)
CollectionsPublications Acknowledging KAUST Support
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