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dc.contributor.authorAkyüz, Lalehan
dc.contributor.authorSarpınar, Emin
dc.contributor.authorKaya, Ebru
dc.contributor.authorYanmaz, Ersin
dc.date.accessioned2019-10-17T12:02:30Z
dc.date.available2019-10-17T12:02:30Z
dc.date.issued2012en_US
dc.identifier.issn1062-936X
dc.identifier.issn1029-046X
dc.identifier.urihttps://doi.org/10.1080/1062936X.2012.665082
dc.identifier.urihttps://hdl.handle.net/20.500.12462/8886
dc.descriptionYanmaz, Ersin (Balikesir Author)en_US
dc.description.abstractIn this work, the EC-GA method, a hybrid 4D-QSAR approach that combines the electron conformational (EC) and genetic algorithm optimization (GA) methods, was applied in order to explain pharmacophore (Pha) and predict anti-HIV-1 activity by studying 115 compounds in the class of 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio) thymine (HEPT) derivatives as non-nucleoside reverse transcriptase inhibitors (NNRTIs). The series of NNRTIs were partitioned into four training and test sets from which corresponding quantitative structure-activity relationship (QSAR) models were constructed. Analysis of the four QSAR models suggests that the three models generated from the training and test sets used in previous works yielded comparable results with those of previous studies. Model 4, the data set of which was partitioned randomly into two training and test sets with 11 descriptors, including electronical and geometrical parameters, showed good statistics both in the regression (r(training)(2) = 0.867, r(test)(2) = 0.923) and cross-validation (q(2) = 0.811, q(ext1)(2) = 0.909, q(ext2)(2) = 0.909) for the training set of 80 compounds and the test set of 27 compounds. The prediction of the anti-HIV-1 activity of HEPT compounds by means of the EC-GA method allowed for a quantitatively consistent QSAR model. In addition, eight novel compounds never tested experimentally have been designed theoretically using model 4.en_US
dc.description.sponsorshipErciyes University (BAP) FBA-06-04en_US
dc.language.isoengen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.isversionof10.1080/1062936X.2012.665082en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectHEPTen_US
dc.subjectEC-GAen_US
dc.subjectGenetic Algorithmen_US
dc.subjectPharmacophoreen_US
dc.subject4D-QSARen_US
dc.title4d-qsar study of hept derivatives by electron conformational-genetic algorithm methoden_US
dc.typearticleen_US
dc.relation.journalSar and Qsar in Environmental Researchen_US
dc.contributor.departmentAltınoluk Meslek Yüksekokuluen_US
dc.identifier.volume23en_US
dc.identifier.issue5-6en_US
dc.identifier.startpage409en_US
dc.identifier.endpage433en_US
dc.relation.tubitakinfo:eu-repo/grantAgreement/TUBITAK/105T396en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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