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MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics
The selection of the most relevant molecular descriptors to describe a target variable in the context of QSAR (Quantitative Structure-Activity Relationship) modelling is a challenging combinatorial optimization problem. In this paper, a novel software tool for addressing this task in the context of...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Hindawi
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6398071/ https://www.ncbi.nlm.nih.gov/pubmed/30906770 http://dx.doi.org/10.1155/2019/2905203 |
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author | Martínez, María Jimena Razuc, Marina Ponzoni, Ignacio |
author_facet | Martínez, María Jimena Razuc, Marina Ponzoni, Ignacio |
author_sort | Martínez, María Jimena |
collection | PubMed |
description | The selection of the most relevant molecular descriptors to describe a target variable in the context of QSAR (Quantitative Structure-Activity Relationship) modelling is a challenging combinatorial optimization problem. In this paper, a novel software tool for addressing this task in the context of regression and classification modelling is presented. The methodology that implements the tool is organized into two phases. The first phase uses a multiobjective evolutionary technique to perform the selection of subsets of descriptors. The second phase performs an external validation of the chosen descriptors subsets in order to improve reliability. The tool functionalities have been illustrated through a case study for the estimation of the ready biodegradation property as an example of classification QSAR modelling. The results obtained show the usefulness and potential of this novel software tool that aims to reduce the time and costs of development in the drug discovery process. |
format | Online Article Text |
id | pubmed-6398071 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Hindawi |
record_format | MEDLINE/PubMed |
spelling | pubmed-63980712019-03-24 MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics Martínez, María Jimena Razuc, Marina Ponzoni, Ignacio Biomed Res Int Research Article The selection of the most relevant molecular descriptors to describe a target variable in the context of QSAR (Quantitative Structure-Activity Relationship) modelling is a challenging combinatorial optimization problem. In this paper, a novel software tool for addressing this task in the context of regression and classification modelling is presented. The methodology that implements the tool is organized into two phases. The first phase uses a multiobjective evolutionary technique to perform the selection of subsets of descriptors. The second phase performs an external validation of the chosen descriptors subsets in order to improve reliability. The tool functionalities have been illustrated through a case study for the estimation of the ready biodegradation property as an example of classification QSAR modelling. The results obtained show the usefulness and potential of this novel software tool that aims to reduce the time and costs of development in the drug discovery process. Hindawi 2019-02-17 /pmc/articles/PMC6398071/ /pubmed/30906770 http://dx.doi.org/10.1155/2019/2905203 Text en Copyright © 2019 María Jimena Martínez et al. https://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Research Article Martínez, María Jimena Razuc, Marina Ponzoni, Ignacio MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics |
title | MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics |
title_full | MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics |
title_fullStr | MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics |
title_full_unstemmed | MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics |
title_short | MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics |
title_sort | modesus: a machine learning tool for selection of molecular descriptors in qsar studies applied to molecular informatics |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6398071/ https://www.ncbi.nlm.nih.gov/pubmed/30906770 http://dx.doi.org/10.1155/2019/2905203 |
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