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dc.creatorĐaković-Sekulić, Tatjana
dc.creatorMandić, Anamarija
dc.creatorTrišović, Nemanja
dc.creatorUšćumlić, Gordana
dc.date.accessioned2021-03-10T11:56:51Z
dc.date.available2021-03-10T11:56:51Z
dc.date.issued2012
dc.identifier.issn1573-4099
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/2231
dc.description.abstractIn the study, 18 antiepileptic hydantoin analogues were investigated by means of reversed-phase HPLC on C-18 stationary phase and eluent acetonitrile-water. Quantitative structure-retention relationship (QSRR) study has been applied in order to understand factors that affect the retention which is closely correlated to the activity (ED50 values). To overview the compounds for similarities and dissimilarities principal component analysis (PCA) has been applied. Six multiple linear regression models based on the most relevant descriptors were developed. Descriptors for MLR were selected according to variable importance calculated by partial least squares (PLS) analysis. Besides ALOGP the most important is aromatic ratio for mobile phases with more than 45% of acetonitrile, as well as electrotopological states when the % of acetonitrile is less than 40%. High agreement between experimental and predicted retention, obtained in the validation procedure, indicated the good quality of the derived QSRR models. For individual linear models, cross-validation squared correlation coefficients (Q(2)) ranging from 0.697 to 0.837 were obtained. The residual values (difference between observed and calculated) agreed well within experimental error. Additionally, models were compared in terms of the smallest residual value by recently developed method of ranking based on the sum of ranking differences (SRD).en
dc.publisherBentham Science Publ Ltd, Sharjah
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS//
dc.rightsrestrictedAccess
dc.sourceCurrent Computer-Aided Drug Design
dc.subjectAntiepileptic hydantoin analoguesen
dc.subjectquantitative structure-retention relationship (QSRR)en
dc.subjectliquid chromatographyen
dc.subjectactivityen
dc.subjectprincipal component analysis (PCA)en
dc.subjectmultiple linear regression (MLR)en
dc.subjectsum of ranking differences (SRD)en
dc.titleStructure-Retention Relationship Study of HPLC Data of Antiepileptic Hydantoin Analoguesen
dc.typearticle
dc.rights.licenseARR
dc.citation.epage9
dc.citation.issue1
dc.citation.other8(1): 3-9
dc.citation.rankM22
dc.citation.spage3
dc.citation.volume8
dc.identifier.doi10.2174/157340912799218525
dc.identifier.pmid21692743
dc.identifier.scopus2-s2.0-84857696276
dc.identifier.wos000300634300002
dc.type.versionpublishedVersion


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Приказ основних података о документу