Prediction of the permeability of neutral drugs inferred from their solvation properties
KAUST Grant NumberKUK-I1-012-43
Online Publication Date2015-12-10
Print Publication Date2016-04-15
Permanent link to this recordhttp://hdl.handle.net/10754/599385
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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
- ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting.
- Authors: Wang NN, Dong J, Deng YH, Zhu MF, Wen M, Yao ZJ, Lu AP, Wang JB, Cao DS
- Issue date: 2016 Apr 25
- Estimation of ADME properties in drug discovery: predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices.
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- Issue date: 2008 May
- Applications of a 7-day Caco-2 cell model in drug discovery and development.
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- Issue date: 2014 Jun 2
- Provisional classification and in silico study of biopharmaceutical system based on caco-2 cell permeability and dose number.
- Authors: Pham-The H, Garrigues T, Bermejo M, González-Álvarez I, Monteagudo MC, Cabrera-Pérez MÁ
- Issue date: 2013 Jun 3
- Estimation of permeability by passive diffusion through Caco-2 cell monolayers using the drugs' lipophilicity and molecular weight.
- Authors: Camenisch G, Alsenz J, van de Waterbeemd H, Folkers G
- Issue date: 1998 Oct