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We also present some of the most notable works elucidating the robustness of the methods and descriptors for QSAR development by ARK.
In this study we propose methods and descriptors efficient for the assessment of "composition-structure-functional property" relationship.
Other authors have developed increasingly sophisticated models, introducing more complicated Quantitative Structure-Property Relationship (QSPR) methods and descriptors [13 15].
External sets used in other QSAR investigations did not present the same difficulty using the same methods and descriptors.
Many different methods and descriptors have emerged over time to help the drug discovery scientist in applying the most optimal techniques for almost any given computational problem [4].
However, still a serious drawback in the domain of virtual screening is the lack of metrics standards to statistically evaluate and compare the performance of different methods and descriptors.
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In training the models, the same ML method and descriptors are employed without any hand tuning or variable selection.
The averages of the magnitudes of regression coefficients obtained by the group LASSO for each learning method and descriptor considered are plotted in Fig. 6.
The interpolation methods and texture descriptors are evaluated by comparing the obtained classification accuracies.
To assess the computational cost of the different interpolation methods and texture descriptors, the relative computation time was measured.
Fig. 5 Average performance of the individual DNN grouped per method, architecture and descriptors.
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