Graph-Based Feature Selection Approach for Molecular Activity Prediction.
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ABSTRACT:
SUBMITTER: Cerruela-Garcia G
PROVIDER: S-EPMC9006223 | biostudies-literature | 2022 Apr
REPOSITORIES: biostudies-literature
Publications
Graph-Based Feature Selection Approach for Molecular Activity Prediction.
Cerruela-García Gonzalo G Cuevas-Muñoz José Manuel JM García-Pedrajas Nicolás N
Journal of chemical information and modeling 20220322 7
In the construction of QSAR models for the prediction of molecular activity, feature selection is a common task aimed at improving the results and understanding of the problem. The selection of features allows elimination of irrelevant and redundant features, reduces the effect of dimensionality problems, and improves the generalization and interpretability of the models. In many feature selection applications, such as those based on ensembles of feature selectors, it is necessary to combine dif ...[more]
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