QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria , 21100 Varese, Italy.
J Chem Inf Model. 2016 Jun 27;56(6):1127-31. doi: 10.1021/acs.jcim.6b00088. Epub 2016 Jun 3.
In the last years, external validation of QSAR models was the subject of intensive debate in the scientific literature. Different groups have proposed different metrics to find "the best" parameter to characterize the external predictivity of a QSAR model. This editorial summarizes the history of parameter development for the external QSAR model validation and suggests, once again, the concurrent use of several different metrics to assess the real predictive capability of QSAR models.
在过去的几年中，QSAR 模型的外部验证一直是科学文献中激烈争论的主题。不同的研究小组提出了不同的指标来寻找“最佳”参数，以描述 QSAR 模型的外部预测能力。本社论总结了外部 QSAR 模型验证中参数开发的历史，并再次建议同时使用几种不同的指标来评估 QSAR 模型的实际预测能力。
