Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

@article{Chirico2012RealEP,
  title={Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection},
  author={Nicola Chirico and Paola Gramatica},
  journal={Journal of chemical information and modeling},
  year={2012},
  volume={52 8},
  pages={2044-58}
}
The evaluation of regression QSAR model performance, in fitting, robustness, and external prediction, is of pivotal importance. Over the past decade, different external validation parameters have been proposed: Q(F1)(2), Q(F2)(2), Q(F3)(2), r(m)(2), and the Golbraikh-Tropsha method. Recently, the concordance correlation coefficient (CCC, Lin), which simply verifies how small the differences are between experimental data and external data set predictions, independently of their range, was… CONTINUE READING
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