Prototype Selection Method Based on the Rivality and Reliability Indexes for the Improvement of the Classification Models and External Predictions

Prototype
or instance selection techniques is an important field
of research in knowledge discovery, data mining, and machine learning.
In QSAR, the use of prototype selection techniques in the preprocessing
stage of the construction of the QSAR models favors the data set curation,
improving the interpretability and accuracy of the models as well
as the performance of the algorithms. In this paper, we propose an
efficient method for prototype selection to be used in the preprocessing
stage of the construction of QSAR classification models. The proposed
method is able to generate very high reduction rates in the cardinality
of the training set while maintaining or even increasing the accuracy
of the classification models. The validation of the method has been
carried out by means of the prediction of external molecules, demonstrating
that the prediction of new molecules is also maintained or even improved.
The method has been tested using 40 benchmark data sets of different
sizes and balancing ratios; the results of the tests have demonstrated
the wide applicability domain of the proposed method.