Selection of optimal validation methods for quantitative structure-activity relationships and applicability domain.

This brief literature survey groups the (numerical) validation methods and emphasizes the contradictions and confusion considering bias, variance and predictive performance. A multicriteria decision-making analysis has been made using the sum of absolute ranking differences (SRD), illustrated with five case studies (seven examples). SRD was applied to compare external and cross-validation techniques, indicators of predictive performance, and to select optimal methods to determine the applicability domain (AD).

Factor analysis, sparse PCA, and Sum of Ranking Differences-based improvements of the Promethee-GAIA multicriteria decision support technique.

The Promethee-GAIA method is a multicriteria decision support technique that defines the aggregated ranks of multiple criteria and visualizes them based on Principal Component Analysis (PCA). In the case of numerous criteria, the PCA biplot-based visualization do not perceive how a criterion influences the decision problem. The central question is how the Promethee-GAIA-based decision-making process can be improved to gain more interpretable results that reveal more characteristic inner relationships between the criteria.