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dc.contributor.authorPecoraro, Beatrice
dc.contributor.authorTutone, Marco
dc.contributor.authorHoffman, Ewelina
dc.contributor.authorHutter, Victoria
dc.contributor.authorAlmerico, Anna Maria
dc.contributor.authorTraynor, Matthew
dc.date.accessioned2019-02-14T14:37:58Z
dc.date.available2019-02-14T14:37:58Z
dc.date.issued2019-01-18
dc.identifier.citationPecoraro , B , Tutone , M , Hoffman , E , Hutter , V , Almerico , A M & Traynor , M 2019 , ' Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies ' , Journal of Chemical Information and Modeling . https://doi.org/10.1021/acs.jcim.8b00934
dc.identifier.issn1549-9596
dc.identifier.otherPURE: 16167278
dc.identifier.otherPURE UUID: fb53fe18-7163-4ae2-a584-7a4f54f0c145
dc.identifier.otherPubMed: 30658035
dc.identifier.otherScopus: 85061553009
dc.identifier.urihttp://hdl.handle.net/2299/21084
dc.description© 2019 American Chemical Society.
dc.description.abstractThe skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters. Therefore, it is not surprising that permeability of many different compounds has been measured through several in vitro and in vivo techniques. Moreover, many different in silico approaches have been used to identify the correlation between the structure of the permeants and their permeability, to reproduce the skin behavior, and to predict the ability of specific chemicals to permeate this barrier. A significant number of issues, like interlaboratory variability, experimental conditions, data set building rationales, and skin site of origin and hydration, still prevent us from obtaining a definitive predictive skin permeability model. This review wants to show the main advances and the principal approaches in computational methods used to predict this property, to enlighten the main issues that have arisen, and to address the challenges to develop in future research.en
dc.language.isoeng
dc.relation.ispartofJournal of Chemical Information and Modeling
dc.rights/dk/atira/pure/core/openaccesspermission/embargoed
dc.subjectDrug delivery
dc.subjectIn silico prediction
dc.subjectMolecular dynamics
dc.subjectMultilinear regression
dc.subjectPartial least squares
dc.subjectPrinciple component regression
dc.subjectQuantitative structure-property relationships
dc.subjectSkin permeability
dc.subjectChemistry(all)
dc.subjectChemical Engineering(all)
dc.subjectComputer Science Applications
dc.subjectLibrary and Information Sciences
dc.titlePredicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studiesen
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionDepartment of Clinical and Pharmaceutical Sciences
dc.contributor.institutionCentre for Research into Topical Drug Delivery and Toxicology
dc.contributor.institutionPharmaceutical Analysis and Product Characterisation
dc.contributor.institutionPharmaceutics
dc.contributor.institutionNanopharmaceutics
dc.contributor.institutionSkin and Nail Group
dc.contributor.institutionAirway Group
dc.description.statusPeer reviewed
dc.date.embargoedUntil2020-01-18
dc.identifier.urlhttp://www.scopus.com/inward/record.url?scp=85061553009&partnerID=8YFLogxK
dc.relation.schoolSchool of Life and Medical Sciences
dc.description.versiontypeFinal Accepted Version
dcterms.dateAccepted2019-01-18
rioxxterms.versionAM
rioxxterms.versionofrecordhttps://doi.org/10.1021/acs.jcim.8b00934
rioxxterms.licenseref.startdate2020-01-18Z
rioxxterms.typeJournal Article/Review
herts.preservation.rarelyaccessedtrue
herts.date.embargo2020-01-18Z
herts.rights.accesstypeembargoedAccess


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