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Criteria about what constitutes an "illness" and a "disability" have been increasingly narrowed over the years into a set of descriptors that fail to recognise the complex problems and needs of those who are mentally ill, or who have intermittent illnesses or communicative conditions.
Data from preliminary experiments (not shown) suggested a set of descriptors that particularly affected prediction quality through conformational variation.
First, the set of descriptors that was used for the prediction of adipose tissue's log Kt:p were identified.
The problem lies then in the identification of the appropriate set of descriptors that allow the desired property of the compound to be adequately predicted.
We used a feature selection algorithm that wraps the same SVM used for the classification to obtain a reduced set of descriptors that are discriminative for this problem [21].
In the present study, XLSTAT version 2013 [22] was used to perform multiple linear regression (MLR) and non-linear regression (MNLR), which are two statistical methods used to derive a mathematical relationship between a property of a given system and a set of descriptors that encode chemical information.
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Advanced computational methods and high performance computers allow us to obtain large sets of descriptors that can be used to estimate physicochemical properties.
In order to evaluate the performance of different fingerprints, we have developed various models on different sets of descriptors that were calculated by PaDEL software.
We found no correlation between any two sets of descriptors; that is, chemical similarity is perceived differently by the biological versus chemical descriptors.
To select a subset of descriptors that was most informative for the combined assessment of miRNA hairpins by the L classifier, descriptors that either correlated with a more discriminative descriptor (κ>0.4) or that showed low discriminative power (< 1.1) were discarded from the initial set.
Thus, a ratio of observed significant descriptors over expected significant descriptors greater than 1.0 will indicate an overrepresentation of descriptors that are significant at the level of 0.05.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com