28 research outputs found
Multicriteria decision-making and QSAR approaches for the screening of long range transport potential of organic pollutants
On the development and validation of QSAR models
The fundamental and more critical steps that are necessary for the development and validation of QSAR
models are presented in this chapter as best practices in the field. These procedures are discussed in the
context of predictive QSAR modelling that is focused on achieving models of the highest statistical quality
and with external predictive power. The most important and most used statistical parameters needed to
verify the real performances of QSAR models (of both linear regression and classification) are presented.
Special emphasis is placed on the validation of models, both internally and externally, as well as on the need
to define model applicability domains, which should be done when models are employed for the prediction
of new external compounds