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Table containing the 89 most important descriptors selected using variable importance calculated by random forests.
The 89 most important descriptors selected using variable importance calculated by random forests were individually analyzed.
The most important descriptors selected by the three methods are very different between each other, however the descriptor average molecular weight (AMW) appears as important to both genetic algorithms and variable importance calculated by random forests.
In terms of stability, genetic algorithms are not coherent on the set of features selected since, in general, only 2 or 3 variables are common per run while using variable importance calculated by random forests the list of most important descriptor is coherent.
13321_2012_374_MOESM1_ESM.xlsx Additional file 1: List of descriptors selected using different selection/reduction methods: principal components analysis, genetic algorithms and variable importance calculated by random forests.
Genetic algorithms select mostly Daylight fingerprints, while variable importance calculated by random forests give more importance to the 2D and 3D descriptors calculated by E-DRAGON.
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Firstly, the bubble with the biggest importance value calculated by the formula 1 will be put in the center of the community map.
This relative variable importance is calculated by summing the Akaike weights across all the models that include a particular explanatory variable.
Finally, variable importance was calculated by randomly permuting a variable at each decision tree and observing whether the number of correct decisions decreased.
In this ensemble method, each variables importance score is calculated by several available variable importance's (VI) measures.
Proteins were grouped according to lifestyle, and for each functional role a percent importance value was calculated by summing the Gini importance scores for proteins in that functional role and dividing by the total number of proteins in all functional roles (Fig. 2).
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com