Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models

@article{Todeschini2016BewareOU,
  title={Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models},
  author={Roberto Todeschini and Davide Ballabio and Francesca Grisoni},
  journal={Journal of chemical information and modeling},
  year={2016},
  volume={56 10},
  pages={1905-1913}
}
Validation is an essential step of QSAR modeling, and it can be performed by both internal validation techniques (e.g., cross-validation, bootstrap) or by an external set of test objects, that is, objects not used for model development and/or optimization. The evaluation of model predictive ability is then completed by comparing experimental and predicted values of test molecules. When dealing with quantitative QSAR models, validation results are generally expressed in terms of Q2 metrics. In… CONTINUE READING