There are several indices that provide an indication of different types on the performance of
QSAR classification models, being the area under a Receiver Operating Characteristic …

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 …

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 …

Quantitative structure–activity/property/toxicity relationship (QSAR/QSPR/QSTR) modeling
has been used in medicinal chemistry, material sciences, environmental fate modeling, risk …

While building a predictive quantitative structure-activity relationship (QSAR), validation of
the developed model is a very important task. However, a truly new set of data being often …

Quantitative structure-activity relationship (QSAR) is a statistical modelling approach that
can be used in drug discovery, environmental fate modeling, property and activity prediction …

The knowledge of the capacity of a data set to be modeled in the first stages of the building
of quantitative structure–activity relationship (QSAR) prediction models is an important issue …

A combination of least absolute shrinkage and selection operator (LASSO) with Bayesian
Regularization feed-forward artificial neural network (LASSO-BR-ANN) was used as a new …

Validation is the most crucial concept for development and application of quantitative
structure–activity relationship (QSAR) models. The validation process confirms the reliability …

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 …