Hologram quantitative structure–activity relationship and topomer comparative molecular-field analysis to predict the affinities of azo dyes for cellulose fibers.
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| Title: | Hologram quantitative structure–activity relationship and topomer comparative molecular-field analysis to predict the affinities of azo dyes for cellulose fibers. |
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| Authors: | Yu, Shuling1, Zhou, Qiaoqiao1, Zhang, Xuliang1, Jia, Shuxin1, Gan, Ying1, Zhang, Yahong1, Shi, Jiahua1, Yuan, Jintao2 jtyuan@zzu.edu.cn |
| Source: | Dyes & Pigments. Jun2018, Vol. 153, p35-43. 9p. |
| Subjects: | Azo dyes, Cellulose fibers, Holography, QSAR models, Statistical correlation |
| Abstract: | A hologram quantitative structure–activity relationship (HQSAR) and topomer comparative molecular-field analysis (CoMFA) were performed on 51 molecules that belong to the azo dyes to determine their affinities to cellulose fiber. The best HQSAR model was obtained by using atoms. Hydrogen atoms as a fragment distinction and a fragment size of 3–6 showed a leave-one-out cross-validated correlation coefficient ( q 2 LOO ) of 0.849 and a non-cross-validated correlation coefficient ( r 2 ) of 0.927. The best topomer CoMFA model with steric and electrostatic field parameters based on three fragments gave satisfactory results ( q 2 LOO = 0.821; r 2 = 0.934). External predictions were made on a test set and compared with previously reported models. Topomer CoMFA steric, electrostatic, and HQSAR atomic contribution maps were generated to analyze the structural features of this data set that govern their affinity potency. [ABSTRACT FROM AUTHOR] |
| Copyright of Dyes & Pigments is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 128563846 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Hologram quantitative structure–activity relationship and topomer comparative molecular-field analysis to predict the affinities of azo dyes for cellulose fibers. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Yu%2C+Shuling%22">Yu, Shuling</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhou%2C+Qiaoqiao%22">Zhou, Qiaoqiao</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Xuliang%22">Zhang, Xuliang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Jia%2C+Shuxin%22">Jia, Shuxin</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Gan%2C+Ying%22">Gan, Ying</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Yahong%22">Zhang, Yahong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Shi%2C+Jiahua%22">Shi, Jiahua</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yuan%2C+Jintao%22">Yuan, Jintao</searchLink><relatesTo>2</relatesTo><i> jtyuan@zzu.edu.cn</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Dyes+%26+Pigments%22">Dyes & Pigments</searchLink>. Jun2018, Vol. 153, p35-43. 9p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Azo+dyes%22">Azo dyes</searchLink><br /><searchLink fieldCode="DE" term="%22Cellulose+fibers%22">Cellulose fibers</searchLink><br /><searchLink fieldCode="DE" term="%22Holography%22">Holography</searchLink><br /><searchLink fieldCode="DE" term="%22QSAR+models%22">QSAR models</searchLink><br /><searchLink fieldCode="DE" term="%22Statistical+correlation%22">Statistical correlation</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: A hologram quantitative structure–activity relationship (HQSAR) and topomer comparative molecular-field analysis (CoMFA) were performed on 51 molecules that belong to the azo dyes to determine their affinities to cellulose fiber. The best HQSAR model was obtained by using atoms. Hydrogen atoms as a fragment distinction and a fragment size of 3–6 showed a leave-one-out cross-validated correlation coefficient ( q 2 LOO ) of 0.849 and a non-cross-validated correlation coefficient ( r 2 ) of 0.927. The best topomer CoMFA model with steric and electrostatic field parameters based on three fragments gave satisfactory results ( q 2 LOO = 0.821; r 2 = 0.934). External predictions were made on a test set and compared with previously reported models. Topomer CoMFA steric, electrostatic, and HQSAR atomic contribution maps were generated to analyze the structural features of this data set that govern their affinity potency. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Dyes & Pigments is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.dyepig.2018.01.053 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 35 Subjects: – SubjectFull: Azo dyes Type: general – SubjectFull: Cellulose fibers Type: general – SubjectFull: Holography Type: general – SubjectFull: QSAR models Type: general – SubjectFull: Statistical correlation Type: general Titles: – TitleFull: Hologram quantitative structure–activity relationship and topomer comparative molecular-field analysis to predict the affinities of azo dyes for cellulose fibers. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Yu, Shuling – PersonEntity: Name: NameFull: Zhou, Qiaoqiao – PersonEntity: Name: NameFull: Zhang, Xuliang – PersonEntity: Name: NameFull: Jia, Shuxin – PersonEntity: Name: NameFull: Gan, Ying – PersonEntity: Name: NameFull: Zhang, Yahong – PersonEntity: Name: NameFull: Shi, Jiahua – PersonEntity: Name: NameFull: Yuan, Jintao IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2018 Type: published Y: 2018 Identifiers: – Type: issn-print Value: 01437208 Numbering: – Type: volume Value: 153 Titles: – TitleFull: Dyes & Pigments Type: main |
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