4D-QSAR Study of Some Pyrazole Pyridine Carboxylic Acid Derivatives By Electron Conformational-Genetic Algorithm Method

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dc.authoridhttps://orcid.org/0000-0002-0733-1692en_US
dc.contributor.authorTÜZÜN BURAK,ÇAĞLAR YAVUZ SEVTAP,SABANCI NAZMİYE,SARIPINAR EMİN
dc.date.accessioned2019-11-30T20:49:11Z
dc.date.available2019-11-30T20:49:11Z
dc.date.issued2018en_US
dc.departmentFen - Edebiyat Fakültesien_US
dc.description.abstractIntroduction: In the present work, pharmacophore identification and biological activity prediction for 86 pyrazole pyridine carboxylic acid derivatives were made using the electron conformational genetic algorithm approach which was introduced as a 4D-QSAR analysis by us in recent years. In the light of the data obtained from quantum chemical calculations at HF/6-311 G** level, the Electron Conformational Matrices of Congruity (ECMC) were constructed by EMRE software. Comparing the matrices, electron conformational submatrix of activity (ECSA, Pha) was revealed that are common for these compounds within a minimum tolerance. A parameter pool was generated considering the obtained pharmacophore. Methods: To determine the theoretical biological activity of molecules and identify the best subset of variables affecting bioactivities, we used the nonlinear least square regression method and genetic algorithm. Results: The results obtained in this study are in good agreement with the experimental data presented in the literature. The model for training and test sets attained by the optimum 12 parameters gave highly satisfactory results with R2 training= 0.889, q2=0.839 and SEtraining=0.066, q2 ext1 = 0.770, q2 ext2 = 0.750, q2 ext3=0.824, ccctr = 0.941, ccctest = 0.869 and cccall = 0.927.en_US
dc.description.provenanceSubmitted by Nazmiye Sabancı (nsabanci@siirt.edu.tr) on 2019-11-30T20:49:11Z No. of bitstreams: 0en
dc.description.provenanceMade available in DSpace on 2019-11-30T20:49:11Z (GMT). No. of bitstreams: 0 Previous issue date: 2018en
dc.identifier.endpage384en_US
dc.identifier.issue18en_US
dc.identifier.pmid29756584
dc.identifier.scopus2-s2.0-85054758884
dc.identifier.scopusqualityQ3
dc.identifier.startpage370en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12604/2275
dc.identifier.volume14en_US
dc.identifier.wosWOS:000446302600010
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorSabancı, Nazmiye
dc.language.isoenen_US
dc.publisherBentham Scienceen_US
dc.relation.ispartofCurrent Computer-Aided Drug Design
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.snmzKG_20241224
dc.title4D-QSAR Study of Some Pyrazole Pyridine Carboxylic Acid Derivatives By Electron Conformational-Genetic Algorithm Methoden_US
dc.typeArticleen_US

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