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iATC-mHyb: a hybrid multi-label classifier for predicting the classification of anatomical therapeutic chemicals
Recommended by the World Health Organization (WHO), drug compounds have been classified into 14 main ATC (Anatomical Therapeutic Chemical) classes according to their therapeutic and chemical characteristics. Given an uncharacterized compound, can we develop a computational method to fast identify wh...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Impact Journals LLC
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5601669/ https://www.ncbi.nlm.nih.gov/pubmed/28938573 http://dx.doi.org/10.18632/oncotarget.17028 |
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author | Cheng, Xiang Zhao, Shu-Guang Xiao, Xuan Chou, Kuo-Chen |
author_facet | Cheng, Xiang Zhao, Shu-Guang Xiao, Xuan Chou, Kuo-Chen |
author_sort | Cheng, Xiang |
collection | PubMed |
description | Recommended by the World Health Organization (WHO), drug compounds have been classified into 14 main ATC (Anatomical Therapeutic Chemical) classes according to their therapeutic and chemical characteristics. Given an uncharacterized compound, can we develop a computational method to fast identify which ATC class or classes it belongs to? The information thus obtained will timely help adjusting our focus and selection, significantly speeding up the drug development process. But this problem is by no means an easy one since some drug compounds may belong to two or more than two ATC classes. To address this problem, using the DO (Drug Ontology) approach based on the ChEBI (Chemical Entities of Biological Interest) database, we developed a predictor called iATC-mDO. Subsequently, hybridizing it with an existing drug ATC classifier, we constructed a predictor called iATC-mHyb. It has been demonstrated by the rigorous cross-validation and from five different measuring angles that iATC-mHyb is remarkably superior to the best existing predictor in identifying the ATC classes for drug compounds. To convenience most experimental scientists, a user-friendly web-server for iATC-mHyd has been established at http://www.jci-bioinfo.cn/iATC-mHyb, by which users can easily get their desired results without the need to go through the complicated mathematical equations involved. |
format | Online Article Text |
id | pubmed-5601669 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Impact Journals LLC |
record_format | MEDLINE/PubMed |
spelling | pubmed-56016692017-09-21 iATC-mHyb: a hybrid multi-label classifier for predicting the classification of anatomical therapeutic chemicals Cheng, Xiang Zhao, Shu-Guang Xiao, Xuan Chou, Kuo-Chen Oncotarget Research Paper Recommended by the World Health Organization (WHO), drug compounds have been classified into 14 main ATC (Anatomical Therapeutic Chemical) classes according to their therapeutic and chemical characteristics. Given an uncharacterized compound, can we develop a computational method to fast identify which ATC class or classes it belongs to? The information thus obtained will timely help adjusting our focus and selection, significantly speeding up the drug development process. But this problem is by no means an easy one since some drug compounds may belong to two or more than two ATC classes. To address this problem, using the DO (Drug Ontology) approach based on the ChEBI (Chemical Entities of Biological Interest) database, we developed a predictor called iATC-mDO. Subsequently, hybridizing it with an existing drug ATC classifier, we constructed a predictor called iATC-mHyb. It has been demonstrated by the rigorous cross-validation and from five different measuring angles that iATC-mHyb is remarkably superior to the best existing predictor in identifying the ATC classes for drug compounds. To convenience most experimental scientists, a user-friendly web-server for iATC-mHyd has been established at http://www.jci-bioinfo.cn/iATC-mHyb, by which users can easily get their desired results without the need to go through the complicated mathematical equations involved. Impact Journals LLC 2017-04-11 /pmc/articles/PMC5601669/ /pubmed/28938573 http://dx.doi.org/10.18632/oncotarget.17028 Text en Copyright: © 2017 Cheng et al. http://creativecommons.org/licenses/by/3.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License 3.0 (http://creativecommons.org/licenses/by/3.0/) (CC BY 3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. |
spellingShingle | Research Paper Cheng, Xiang Zhao, Shu-Guang Xiao, Xuan Chou, Kuo-Chen iATC-mHyb: a hybrid multi-label classifier for predicting the classification of anatomical therapeutic chemicals |
title | iATC-mHyb: a hybrid multi-label classifier for predicting the classification of anatomical therapeutic chemicals |
title_full | iATC-mHyb: a hybrid multi-label classifier for predicting the classification of anatomical therapeutic chemicals |
title_fullStr | iATC-mHyb: a hybrid multi-label classifier for predicting the classification of anatomical therapeutic chemicals |
title_full_unstemmed | iATC-mHyb: a hybrid multi-label classifier for predicting the classification of anatomical therapeutic chemicals |
title_short | iATC-mHyb: a hybrid multi-label classifier for predicting the classification of anatomical therapeutic chemicals |
title_sort | iatc-mhyb: a hybrid multi-label classifier for predicting the classification of anatomical therapeutic chemicals |
topic | Research Paper |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5601669/ https://www.ncbi.nlm.nih.gov/pubmed/28938573 http://dx.doi.org/10.18632/oncotarget.17028 |
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