Comments on the Definition of the Q2 Parameter for QSAR Validation Export

@article{ConsonniBT09, abstract = {PMID: 19527034 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.}, author = {Consonni, Viviana and Ballabio, Davide and Todeschini, Roberto}, citeulike-article-id = {4868207}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ci900115y}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ci900115y}, day = {27}, doi = {10.1021/ci900115y}, journal = {Journal of Chemical Information and Modeling}, keywords = {ability, coefficient, correlation, evaluating, external, formula, guidelines, models, oecd, of, prediction, predictive, q2, qsar, squared, squares, sum, validation}, month = {July}, number = {7}, pages = {1669--1678}, posted-at = {2009-07-23 12:24:53}, priority = {2}, title = {Comments on the Definition of the Q2 Parameter for QSAR Validation}, url = {http://dx.doi.org/10.1021/ci900115y}, volume = {49}, year = {2009} }

TY - JOUR ID - ConsonniBT09 L3 - citeulike-article-id:4868207 N2 - PMID: 19527034 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. IS - 7 JF - Journal of Chemical Information and Modeling EP - 1678 TI - Comments on the Definition of the Q2 Parameter for QSAR Validation VL - 49 SP - 1669 KW - ability KW - coefficient KW - correlation KW - evaluating KW - external KW - formula KW - guidelines KW - models KW - oecd KW - of KW - prediction KW - predictive KW - q2 KW - qsar KW - squared KW - squares KW - sum KW - validation AU - Consonni, Viviana AU - Ballabio, Davide AU - Todeschini, Roberto PY - 2009/07/27/ UR - http://dx.doi.org/10.1021/ci900115y ER -