Beware of R 2 : Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

Abstract

The statistical metrics used to characterize the external predictivity of a model, i.e., how well it predicts the properties of an independent test set, have proliferated over the past decade. This paper clarifies some apparent confusion over the use of the coefficient of determination, R2, as a measure of model fit and predictive power in QSAR and QSPR modelling