Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

@article{Chirico2011RealEP,
  title={Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient},
  author={Nicola Chirico and Paola Gramatica},
  journal={Journal of chemical information and modeling},
  year={2011},
  volume={51 9},
  pages={2320-35}
}
The main utility of QSAR models is their ability to predict activities/properties for new chemicals, and this external prediction ability is evaluated by means of various validation criteria. As a measure for such evaluation the OECD guidelines have proposed the predictive squared correlation coefficient Q(2)(F1) (Shi et al.). However, other validation criteria have been proposed by other authors: the Golbraikh-Tropsha method, r(2)(m) (Roy), Q(2)(F2) (Schüürmann et al.), Q(2)(F3) (Consonni et… CONTINUE READING
Highly Influential
This paper has highly influenced a number of papers. REVIEW HIGHLY INFLUENTIAL CITATIONS