Comments on the definition of the Q2 parameter for QSAR validation.
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 Schüürmann 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 Schüürmann 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
Viviana
V
Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, University of Milano-Bicocca, P.za della Scienza 1-20126 Milano, Italy. viviana.consonni@unimib.it
Ballabio
Davide
D
Todeschini
Roberto
R
D003198:Computer Simulation; D016208:Databases, Factual; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis