This paper deals with the problem of evaluating the predictive ability of QSAR models and continues the discussion about proper estimates of the predictive ability from an external evaluation set reported in Schu¨u¨rmann G., Ebert R.-U., et al. External Validation and Prediction Employing the Predictive Squared Correlation Coefficient - Test Set Activity Mean vs Training Set Activity Mean. J. Chem. Inf. Model. 2008, 48, 2140-2145. The two formulas for calculating the predictive squared correlation coefficient Q2 previously discussed by Schu¨u¨rmann et al. are one that adopted by the current OECD guidelines about QSAR validation and based on SS (sum of squares) of the external test set referring to the training set response mean and the other based on SS of the external test set referring to the test set response mean. In addition to these two formulas, another formula is evaluated here, based on SS referring to mean deviations of observed values from the training set mean over the training set instead of the external evaluation set.

Consonni, V., Ballabio, D., & Todeschini, R. (2009). Comments on the definition of the Q2 parameter for QSAR validation. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 49(7), 1669-1678 [10.1021/ci900115y].

Comments on the definition of the Q2 parameter for QSAR validation

CONSONNI, VIVIANA;BALLABIO, DAVIDE;TODESCHINI, ROBERTO
2009

Abstract

This paper deals with the problem of evaluating the predictive ability of QSAR models and continues the discussion about proper estimates of the predictive ability from an external evaluation set reported in Schu¨u¨rmann G., Ebert R.-U., et al. External Validation and Prediction Employing the Predictive Squared Correlation Coefficient - Test Set Activity Mean vs Training Set Activity Mean. J. Chem. Inf. Model. 2008, 48, 2140-2145. The two formulas for calculating the predictive squared correlation coefficient Q2 previously discussed by Schu¨u¨rmann et al. are one that adopted by the current OECD guidelines about QSAR validation and based on SS (sum of squares) of the external test set referring to the training set response mean and the other based on SS of the external test set referring to the test set response mean. In addition to these two formulas, another formula is evaluated here, based on SS referring to mean deviations of observed values from the training set mean over the training set instead of the external evaluation set.
No
Articolo in rivista - Articolo scientifico
Scientifica
validation; external validation; regression model validation
English
Consonni, V., Ballabio, D., & Todeschini, R. (2009). Comments on the definition of the Q2 parameter for QSAR validation. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 49(7), 1669-1678 [10.1021/ci900115y].
Consonni, V; Ballabio, D; Todeschini, R
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/6964
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