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3D-QSAR for binding constants of Β-cyclodextrin host-guest complexes by utilising spectrophores as molecular descriptors

dc.contributor.authorJeschke, S
dc.contributor.authorCole, IS
dc.date.accessioned2020-02-07T03:27:07Z
dc.date.available2020-02-07T03:27:07Z
dc.date.issued2019
dc.identifier.issn0045-6535
dc.identifier.doi10.1016/j.chemosphere.2019.03.020
dc.identifier.urihttp://hdl.handle.net/10072/391199
dc.description.abstractThe increasing use of cyclodextrins (CDs) as host-molecules for host-guest complexes and their remediation application in environmental science requires to establish easily accessible models of “quantitative structure-activity relationships” (QSARs) to predict the binding constants. A new open-source molecular descriptor, so called spectrophores, was utilised to build 3D-QSAR models which have R2 of 0.95 and RMSE of 0.20.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofpagefrom135
dc.relation.ispartofpageto138
dc.relation.ispartofjournalChemosphere
dc.relation.ispartofvolume225
dc.subject.fieldofresearchAnalytical chemistry
dc.subject.fieldofresearchcode3401
dc.title3D-QSAR for binding constants of Β-cyclodextrin host-guest complexes by utilising spectrophores as molecular descriptors
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationJeschke, S; Cole, IS, 3D-QSAR for binding constants of Β-cyclodextrin host-guest complexes by utilising spectrophores as molecular descriptors, Chemosphere, 2019, 225, pp. 135-138
dcterms.dateAccepted2019-03-04
dc.date.updated2020-02-07T03:26:24Z
gro.hasfulltextNo Full Text
gro.griffith.authorCole, Ivan


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