The determination of the validity of a QSAR model when applied to new compounds is an
important concern in the field of QSAR and QSPR modeling. Various scoring techniques can …

One of the important applications of quantitative structure-activity relationship (QSAR)
models is to fill data gaps by predicting a given response property or activity from known …

The reliability of a QSAR classification model depends on its capacity to achieve confident
predictions of new compounds not considered in the building of the model. The results of …

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 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 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 …

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 …

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

How well can a QSAR model predict the activity of a molecule not in the training set used to
create the model? A set of retrospective cross-validation experiments using 20 diverse in …

The statistical metrics used to characterize the external predictivity of a model, ie, how well it
predicts the properties of an independent test set, have proliferated over the past decade …