Prediction of the permeability of neutral drugs inferred from their solvation properties

Handle URI:
http://hdl.handle.net/10754/599385
Title:
Prediction of the permeability of neutral drugs inferred from their solvation properties
Authors:
Milanetti, Edoardo; Raimondo, Domenico; Tramontano, Anna
Abstract:
Motivation: 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.
Citation:
Milanetti 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.
Publisher:
Oxford University Press (OUP)
Journal:
Bioinformatics
KAUST Grant Number:
KUK-I1-012-43
Issue Date:
10-Dec-2015
DOI:
10.1093/bioinformatics/btv725
PubMed ID:
26656568
Type:
Article
ISSN:
1367-4803; 1460-2059
Sponsors:
KAUST 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
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorMilanetti, Edoardoen
dc.contributor.authorRaimondo, Domenicoen
dc.contributor.authorTramontano, Annaen
dc.date.accessioned2016-02-28T05:50:06Zen
dc.date.available2016-02-28T05:50:06Zen
dc.date.issued2015-12-10en
dc.identifier.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.en
dc.identifier.issn1367-4803en
dc.identifier.issn1460-2059en
dc.identifier.pmid26656568en
dc.identifier.doi10.1093/bioinformatics/btv725en
dc.identifier.urihttp://hdl.handle.net/10754/599385en
dc.description.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.en
dc.description.sponsorshipKAUST 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 20108XYHJSen
dc.publisherOxford University Press (OUP)en
dc.titlePrediction of the permeability of neutral drugs inferred from their solvation propertiesen
dc.typeArticleen
dc.identifier.journalBioinformaticsen
dc.contributor.institutionDepartment of Physics, Sapienza Università di Roma, Rome 00185, Italyen
dc.contributor.institutionInstitute Pasteur – Fondazione Cenci Bolognetti, Rome, 00161, Italyen
dc.contributor.institutionCenter for Life Nano Science @Sapienza, Istituto Italiano di Tecnologia, Sapienza Università di Roma, Rome, 00185, Italyen
kaust.grant.numberKUK-I1-012-43en
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