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.

A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

GRAMATICA, PAOLA;SANGION, ALESSANDRO
2016-01-01

Abstract

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.
http://pubs.acs.org/journal/jcisd8
History, 21st Century; Statistics as Topic; Models, Theoretical; Quantitative Structure-Activity Relationship; Chemistry (all); Chemical Engineering (all); Computer Science Applications1707 Computer Vision and Pattern Recognition; Library and Information Sciences
Gramatica, Paola; Sangion, Alessandro
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/2066419
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