Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives
Quantitative structure-activity relationship (qSAR) models are used to understand how the structure and activity of chemical compounds relate. In the present study, 37 carboquinone derivatives were evaluated and two different qSAR models were developed using members of the Molecular Descriptors Fami...
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| Format: | Article |
| Language: | English |
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Wiley
2009-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1100/tsw.2009.131 |
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| author | Sorana D. Bolboaca Lorentz Jäntschi |
| author_facet | Sorana D. Bolboaca Lorentz Jäntschi |
| author_sort | Sorana D. Bolboaca |
| collection | DOAJ |
| description | Quantitative structure-activity relationship (qSAR) models are used to understand how the structure and activity of chemical compounds relate. In the present study, 37 carboquinone derivatives were evaluated and two different qSAR models were developed using members of the Molecular Descriptors Family (MDF) and the Molecular Descriptors Family on Vertices (MDFV). The usual parameters of regression models and the following estimators were defined and calculated in order to analyze the validity and to compare the models: Akaike?s information criteria (three parameters), Schwarz (or Bayesian) information criterion, Amemiya prediction criterion, Hannan-Quinn criterion, Kubinyi function, Steiger's Z test, and Akaike's weights. The MDF and MDFV models proved to have the same estimation ability of the goodness-of-fit according to Steiger's Z test. The MDFV model proved to be the best model for the considered carboquinone derivatives according to the defined information and prediction criteria, Kubinyi function, and Akaike's weights. |
| format | Article |
| id | doaj-art-df0a6003315244f4a7c7c39fd260aef0 |
| institution | Kabale University |
| issn | 1537-744X |
| language | English |
| publishDate | 2009-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-df0a6003315244f4a7c7c39fd260aef02025-02-03T01:12:25ZengWileyThe Scientific World Journal1537-744X2009-01-0191148116610.1100/tsw.2009.131Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone DerivativesSorana D. Bolboaca0Lorentz Jäntschi1Iuliu Hatieganu University of Medicine and Pharmacy Cluj-Napoca, Department of Medical Informatics and Biostatistics, 400349 Cluj-Napoca, RomaniaTechnical University of Cluj-Napoca, 400641 Cluj-Napoca, RomaniaQuantitative structure-activity relationship (qSAR) models are used to understand how the structure and activity of chemical compounds relate. In the present study, 37 carboquinone derivatives were evaluated and two different qSAR models were developed using members of the Molecular Descriptors Family (MDF) and the Molecular Descriptors Family on Vertices (MDFV). The usual parameters of regression models and the following estimators were defined and calculated in order to analyze the validity and to compare the models: Akaike?s information criteria (three parameters), Schwarz (or Bayesian) information criterion, Amemiya prediction criterion, Hannan-Quinn criterion, Kubinyi function, Steiger's Z test, and Akaike's weights. The MDF and MDFV models proved to have the same estimation ability of the goodness-of-fit according to Steiger's Z test. The MDFV model proved to be the best model for the considered carboquinone derivatives according to the defined information and prediction criteria, Kubinyi function, and Akaike's weights.http://dx.doi.org/10.1100/tsw.2009.131 |
| spellingShingle | Sorana D. Bolboaca Lorentz Jäntschi Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives The Scientific World Journal |
| title | Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives |
| title_full | Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives |
| title_fullStr | Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives |
| title_full_unstemmed | Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives |
| title_short | Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives |
| title_sort | comparison of quantitative structure activity relationship model performances on carboquinone derivatives |
| url | http://dx.doi.org/10.1100/tsw.2009.131 |
| work_keys_str_mv | AT soranadbolboaca comparisonofquantitativestructureactivityrelationshipmodelperformancesoncarboquinonederivatives AT lorentzjantschi comparisonofquantitativestructureactivityrelationshipmodelperformancesoncarboquinonederivatives |