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Narasimhan, B.; Ansari, A.M.; Singh, N.; Mourya, V.; Dhakee, A.S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071.

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Narasimhan, B.; Ansari, A.M.; Singh, N.; Mourya, V.; Dhakee, A.S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071.

QDB archive DOI: 10.15152/QDB.149   DOWNLOAD

QsarDB content

Property logK: Hydrolytic rate constant as logK

Tab4.model3: Model for benzoglycolamide ester prodrugs

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 37 0.824 0.124

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When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G. Data for: A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. QsarDB repository, QDB.149. 2015. http://dx.doi.org/10.15152/QDB.149

  • Narasimhan, B.; Ansari, A. M.; Singh, N.; Mourya, V.; Dhakee, A. S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071. http://dx.doi.org/10.1248/cpb.54.1067

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dc.date.accessioned 2015-04-01T07:07:58Z
dc.date.available 2015-04-01T07:07:58Z
dc.date.issued 2015-04-01 *
dc.identifier.uri http://hdl.handle.net/10967/149
dc.identifier.uri http://dx.doi.org/10.15152/QDB.149
dc.description.abstract A method consisting of quantitative structure–activity relationship (QSAR) (MLR) was developed to predict the hydrolytic rate constant of 37 benzoglycolamide ester prodrugs. The regression method was used as a calibration model for calculating the hydrolytic rate constant and investigating their linear characteristics. The QSAR study indicated the importance of the descriptors charge on amide nitrogen (AN), lipophilic parameter (log P) and nucleophilic frontal density (NUFD) in contribution to the ester hydrolysis with the correlation coefficient value of 0.908 for the developed MLR model. The models were validated by leave one out (LOO) technique as well as by the calculation of statistical parameters for the developed MLR models.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Narasimhan, B.; Ansari, A.M.; Singh, N.; Mourya, V.; Dhakee, A.S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071.
qdb.property.endpoint 1. Physical Chemical Properties 1.15. Hydrolysis en_US
qdb.descriptor.application DRAGON 5 en_US
qdb.descriptor.application HyperChem 6.0 en_US
qdb.prediction.application SPSS 10.05 en_US
bibtex.entry article en_US
bibtex.entry.author Narasimhan, B.
bibtex.entry.author Ansari, A. M.
bibtex.entry.author Singh, N.
bibtex.entry.author Mourya, V.
bibtex.entry.author Dhakee, A. S.
bibtex.entry.doi 10.1248/cpb.54.1067 en_US
bibtex.entry.journal Chem. Pharm. Bull. en_US
bibtex.entry.number 8 en_US
bibtex.entry.pages 1067–1071 en_US
bibtex.entry.title A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs en_US
bibtex.entry.volume 54 en_US
bibtex.entry.year 2006
qdb.model.type Regression model (regression) en_US


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