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The most relevant descriptors give information on hydrogen-bonding characteristics and molecular volume.
Most relevant descriptors were found to encode size and hydrophobic interactions.
In order to select the most relevant descriptors different mathematical tools have been used as listed below.
SPSS (ver.16, http://www.spss.com) was used in variable selection step to select the most relevant descriptors.
Thus in order to select the most relevant descriptors, certain mathematical tools have been employed, such as principal component analysis and genetic algorithms [10].
The design of QSAR/QSPR models is a challenging problem, where the selection of the most relevant descriptors constitutes a key step of the process.
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So, again the decrease in the relevance of this descriptor was not great; it is still the most relevant descriptor overall in the set of model trees built by Bagging, even with 10% noise added to its value, which further reinforces our confidence in the predictive power of this descriptor.
Recall that a model tree's root node contains the most relevant descriptor for predicting Vss.
At the nano scale, recent studies have highlighted that specific surface area should be used as the most relevant descriptor of toxicity instead of the conventional mass concentration.
Hence, this can be considered by far the most relevant descriptor (out of the descriptors pre-selected by the CFS method) as evaluated by the Bagging M5P algorithm.
a. Local lazy regression (LLR): For each test compound, only one most relevant descriptor was selected to build a linear equation based on k nearest neighbors.
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