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The method proposed here, the Hybrid Analysis based on Component Mode Synthesis sub-structuring (HA-CMS) method provides a greater flexibility defining the applicability range of each one of the calculation methods.
Descriptor range has been used as a simple way of defining the applicability domain of a QSAR model.
Thus, class probability estimates are natural candidates for defining the applicability domain but were not comprehensively included in previous benchmark studies.
The focus of the present study is to find the best measure for defining the applicability domain for a given binary classification technique and to determine the performance of novelty detection versus confidence estimation.
Additionally, we propose a version of the method called SimBoostQuant which computes a prediction interval in order to assess the confidence of the predicted affinity, thus defining the Applicability Domain metrics explicitly.
This replication is a requirement before defining the applicability of our findings.
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First, preconditions and postconditions define the applicability of an analysis.
This observation defines the applicability area of gold nanoparticles and the activity of large gold surfaces, films or single crystals.
The results help to define the applicability of the Hertzian theory to the design of new components and materials to better resist severe edge loading contact stresses.
The overarching objective of this article is to define the applicability conditions of pixel counting so that the estimates are below a user-defined accuracy target.
To describe the developmental anatomy of the human tonsil from the embryonic period through adulthood and to use this information to define the applicability of intracapsular tonsillectomy in the management of disease.
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