数量结构-活动关系
术语
计算机科学
人工智能
模型验证
机器学习
数据科学
哲学
语言学
作者
Paola Gramatica,Alessandro Sangion
标识
DOI:10.1021/acs.jcim.6b00088
摘要
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.
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