Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions

Abstract

BACKGROUND With the growing popularity of using QSAR predictions towards regulatory purposes, such predictive models are now required to be strictly validated, an essential feature of which is to have the model's Applicability Domain (AD) defined clearly. Although in recent years several different approaches have been proposed to address this goal, no… (More)
DOI: 10.1186/1758-2946-5-27

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