Roy et al. On Two Novel Parameters for Validation of Predictive QSAR Models. Molecules, 2009, 14, 1660-1701

Partha Pratim Roy; Somnath Paul; Indrani Mitra; Kunal Roy

doi:10.3390/molecules15010604

,

and

Drug Theoretics and Cheminformatics Lab, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India

^*

Author to whom correspondence should be addressed.

Molecules2010, 15(1), 604-605;https://doi.org/10.3390/molecules15010604

Version Notes

Order Reprints

The authors wish to make the following corrections to this paper [1]:

Abstract: The sentence “The parameter r_m²_(overall) penalizes a model for large differences between observed and predicted values of the compounds of the whole set (considering both training and test sets) while the parameter R_p² penalizes model R² for large differences between determination coefficient of nonrandom model and square of mean correlation coefficient of random models in case of a randomization test.” should read as: The parameter r_m²_(overall) penalizes a model for large differences between observed and predicted values of the compounds of the whole set (considering both training and test sets) while the parameter R_p² penalizes model R² for a small difference between determination coefficient of nonrandom model and square of mean correlation coefficient of random models in case of a randomization test.

Section 2.3.2.4: The sentence “We have used a parameter R_p² [32] in the present paper, which penalizes the model R² for the difference between squared mean correlation coefficient (R_r²) of randomized models and squared correlation coefficient (R²) of the non-randomized model.” should read as:

We have used a parameter R_p² [32] in the present paper, which penalizes the model R² for a small difference between squared mean correlation coefficient (R_r²) of randomized models and squared correlation coefficient (R²) of the non-randomized model.

Conclusions: The sentence “The parameter R_p² penalizes model R² for large differences between determination coefficient of nonrandom model and square of mean correlation coefficient of random models in case of a randomization test and thus confirms whether a model has been obtained by chance or not.” should read as: The parameter R_p² penalizes model R² for a small difference between determination coefficient of nonrandom model and square of mean correlation coefficient of random models in case of a randomization test and thus confirms whether a model has been obtained by chance or not.

Reference

Roy, P.P.; Paul, S.; Mitra, I.; Roy, K. On Two Novel Parameters for Validation of Predictive QSAR Models. Molecules 2009, 14, 1660–1701. [Google Scholar] [CrossRef]

© 2010 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).

Roy et al. On Two Novel Parameters for Validation of Predictive QSAR Models. Molecules, 2009, 14, 1660-1701

Reference

Article Metrics

Citations

Article Access Statistics