The present work proposes a unified conceptual framework to describe and quantify the
important issue of the Applicability Domains (AD) of Quantitative Structure− Activity …

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 …

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” …

The evaluation of regression QSAR model performance, in fitting, robustness, and external
prediction, is of pivotal importance. Over the past decade, different external validation …

One popular metric for estimating the accuracy of prospective quantitative structure–activity
relationship (QSAR) predictions is based on the similarity of the compound being predicted …

Key requirements for quantitative structure–activity relationship (QSAR) models to gain
acceptance by regulatory authorities include a defined domain of applicability (DA) and …

In QSAR, a statistical model is generated from a training set of molecules (represented by
chemical descriptors) and their biological activities. We will call this traditional type of QSAR …

Dear Editors, an interesting paper of Gütlein et al., recently published in your journal,[1] has
reopened the debate on the crucial topic of QSAR model validation, which, over the past …

In QSAR, a statistical model is generated from a training set of molecules (represented by
chemical descriptors) and their biological activities (an “activity model”). The aim of the field …

This paper deals with the problem of evaluating the predictive ability of QSAR models and
continues the discussion about proper estimates of the predictive ability from an external …