QSAR approach for the selection of congeneric compounds with a similar toxicological mode of action
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| Title: | QSAR approach for the selection of congeneric compounds with a similar toxicological mode of action |
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| Authors: | Gramatica, P., Finizio, A., Vighi, M., Todeschini, R., Consolaro, F., Faust, M. |
| Source: | Chemosphere. Mar2001, Vol. 42 Issue 8, p873. 0p. |
| Subjects: | QSAR models |
| Abstract: | The selection of compounds with a similar toxicological mode of action is a key problem in the study of chemical mixtures. In this paper,an approach for the selection of chemicals with similar mode of action, based on the analysis of structural similarities by means of QSARand chemometric methods, is described. As a first step, a complete representation of chemical structures for examined chemicals (phenylureas and triazines) by different sets of molecular descriptors allows a preliminary exploration of similarity using multi-dimensional scaling (MDS). The use of genetic algorithm (GA) to select the most relevant molecular descriptors in modeling toxicity data makes it possible to develop predictive toxicity models. The final step is a similarityanalysis, based again on MDS, using selected molecular descriptors, really relevant in describing the toxicological effect. [ABSTRACT FROM AUTHOR] |
| Copyright of Chemosphere is the property of Pergamon Press - An Imprint of Elsevier Science 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: 8357444 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: QSAR approach for the selection of congeneric compounds with a similar toxicological mode of action – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Gramatica%2C+P%2E%22">Gramatica, P.</searchLink><br /><searchLink fieldCode="AR" term="%22Finizio%2C+A%2E%22">Finizio, A.</searchLink><br /><searchLink fieldCode="AR" term="%22Vighi%2C+M%2E%22">Vighi, M.</searchLink><br /><searchLink fieldCode="AR" term="%22Todeschini%2C+R%2E%22">Todeschini, R.</searchLink><br /><searchLink fieldCode="AR" term="%22Consolaro%2C+F%2E%22">Consolaro, F.</searchLink><br /><searchLink fieldCode="AR" term="%22Faust%2C+M%2E%22">Faust, M.</searchLink> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Chemosphere%22">Chemosphere</searchLink>. Mar2001, Vol. 42 Issue 8, p873. 0p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22QSAR+models%22">QSAR models</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The selection of compounds with a similar toxicological mode of action is a key problem in the study of chemical mixtures. In this paper,an approach for the selection of chemicals with similar mode of action, based on the analysis of structural similarities by means of QSARand chemometric methods, is described. As a first step, a complete representation of chemical structures for examined chemicals (phenylureas and triazines) by different sets of molecular descriptors allows a preliminary exploration of similarity using multi-dimensional scaling (MDS). The use of genetic algorithm (GA) to select the most relevant molecular descriptors in modeling toxicity data makes it possible to develop predictive toxicity models. The final step is a similarityanalysis, based again on MDS, using selected molecular descriptors, really relevant in describing the toxicological effect. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Chemosphere is the property of Pergamon Press - An Imprint of Elsevier Science 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.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=8357444 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/S0045-6535(00)00180-6 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 0 StartPage: 873 Subjects: – SubjectFull: QSAR models Type: general Titles: – TitleFull: QSAR approach for the selection of congeneric compounds with a similar toxicological mode of action Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Gramatica, P. – PersonEntity: Name: NameFull: Finizio, A. – PersonEntity: Name: NameFull: Vighi, M. – PersonEntity: Name: NameFull: Todeschini, R. – PersonEntity: Name: NameFull: Consolaro, F. – PersonEntity: Name: NameFull: Faust, M. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 03 Text: Mar2001 Type: published Y: 2001 Identifiers: – Type: issn-print Value: 00456535 Numbering: – Type: volume Value: 42 – Type: issue Value: 8 Titles: – TitleFull: Chemosphere Type: main |
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