Predicting Anatomical Therapeutic Chemical (ATC) classification of drugs by integrating chemical-chemical interactions and similarities.

The Anatomical Therapeutic Chemical (ATC) classification system, recommended by the World Health Organization, categories drugs into different classes according to their therapeutic and chemical characteristics. For a set of query compounds, how can we identify which ATC-class (or classes) they belo...

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Autores principales:	Lei Chen, Wei-Ming Zeng, Yu-Dong Cai, Kai-Yan Feng, Kuo-Chen Chou
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2012
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/30dfed073abe40a0921bc47a25fd33cd
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spelling	oai:doaj.org-article:30dfed073abe40a0921bc47a25fd33cd2021-11-18T07:22:11ZPredicting Anatomical Therapeutic Chemical (ATC) classification of drugs by integrating chemical-chemical interactions and similarities.1932-620310.1371/journal.pone.0035254https://doaj.org/article/30dfed073abe40a0921bc47a25fd33cd2012-01-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/22514724/pdf/?tool=EBIhttps://doaj.org/toc/1932-6203The Anatomical Therapeutic Chemical (ATC) classification system, recommended by the World Health Organization, categories drugs into different classes according to their therapeutic and chemical characteristics. For a set of query compounds, how can we identify which ATC-class (or classes) they belong to? It is an important and challenging problem because the information thus obtained would be quite useful for drug development and utilization. By hybridizing the informations of chemical-chemical interactions and chemical-chemical similarities, a novel method was developed for such purpose. It was observed by the jackknife test on a benchmark dataset of 3,883 drug compounds that the overall success rate achieved by the prediction method was about 73% in identifying the drugs among the following 14 main ATC-classes: (1) alimentary tract and metabolism; (2) blood and blood forming organs; (3) cardiovascular system; (4) dermatologicals; (5) genitourinary system and sex hormones; (6) systemic hormonal preparations, excluding sex hormones and insulins; (7) anti-infectives for systemic use; (8) antineoplastic and immunomodulating agents; (9) musculoskeletal system; (10) nervous system; (11) antiparasitic products, insecticides and repellents; (12) respiratory system; (13) sensory organs; (14) various. Such a success rate is substantially higher than 7% by the random guess. It has not escaped our notice that the current method can be straightforwardly extended to identify the drugs for their 2(nd)-level, 3(rd)-level, 4(th)-level, and 5(th)-level ATC-classifications once the statistically significant benchmark data are available for these lower levels.Lei ChenWei-Ming ZengYu-Dong CaiKai-Yan FengKuo-Chen ChouPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 7, Iss 4, p e35254 (2012)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Lei Chen Wei-Ming Zeng Yu-Dong Cai Kai-Yan Feng Kuo-Chen Chou Predicting Anatomical Therapeutic Chemical (ATC) classification of drugs by integrating chemical-chemical interactions and similarities.
description	The Anatomical Therapeutic Chemical (ATC) classification system, recommended by the World Health Organization, categories drugs into different classes according to their therapeutic and chemical characteristics. For a set of query compounds, how can we identify which ATC-class (or classes) they belong to? It is an important and challenging problem because the information thus obtained would be quite useful for drug development and utilization. By hybridizing the informations of chemical-chemical interactions and chemical-chemical similarities, a novel method was developed for such purpose. It was observed by the jackknife test on a benchmark dataset of 3,883 drug compounds that the overall success rate achieved by the prediction method was about 73% in identifying the drugs among the following 14 main ATC-classes: (1) alimentary tract and metabolism; (2) blood and blood forming organs; (3) cardiovascular system; (4) dermatologicals; (5) genitourinary system and sex hormones; (6) systemic hormonal preparations, excluding sex hormones and insulins; (7) anti-infectives for systemic use; (8) antineoplastic and immunomodulating agents; (9) musculoskeletal system; (10) nervous system; (11) antiparasitic products, insecticides and repellents; (12) respiratory system; (13) sensory organs; (14) various. Such a success rate is substantially higher than 7% by the random guess. It has not escaped our notice that the current method can be straightforwardly extended to identify the drugs for their 2(nd)-level, 3(rd)-level, 4(th)-level, and 5(th)-level ATC-classifications once the statistically significant benchmark data are available for these lower levels.
format	article
author	Lei Chen Wei-Ming Zeng Yu-Dong Cai Kai-Yan Feng Kuo-Chen Chou
author_facet	Lei Chen Wei-Ming Zeng Yu-Dong Cai Kai-Yan Feng Kuo-Chen Chou
author_sort	Lei Chen
title	Predicting Anatomical Therapeutic Chemical (ATC) classification of drugs by integrating chemical-chemical interactions and similarities.
title_short	Predicting Anatomical Therapeutic Chemical (ATC) classification of drugs by integrating chemical-chemical interactions and similarities.
title_full	Predicting Anatomical Therapeutic Chemical (ATC) classification of drugs by integrating chemical-chemical interactions and similarities.
title_fullStr	Predicting Anatomical Therapeutic Chemical (ATC) classification of drugs by integrating chemical-chemical interactions and similarities.
title_full_unstemmed	Predicting Anatomical Therapeutic Chemical (ATC) classification of drugs by integrating chemical-chemical interactions and similarities.
title_sort	predicting anatomical therapeutic chemical (atc) classification of drugs by integrating chemical-chemical interactions and similarities.
publisher	Public Library of Science (PLoS)
publishDate	2012
url	https://doaj.org/article/30dfed073abe40a0921bc47a25fd33cd
work_keys_str_mv	AT leichen predictinganatomicaltherapeuticchemicalatcclassificationofdrugsbyintegratingchemicalchemicalinteractionsandsimilarities AT weimingzeng predictinganatomicaltherapeuticchemicalatcclassificationofdrugsbyintegratingchemicalchemicalinteractionsandsimilarities AT yudongcai predictinganatomicaltherapeuticchemicalatcclassificationofdrugsbyintegratingchemicalchemicalinteractionsandsimilarities AT kaiyanfeng predictinganatomicaltherapeuticchemicalatcclassificationofdrugsbyintegratingchemicalchemicalinteractionsandsimilarities AT kuochenchou predictinganatomicaltherapeuticchemicalatcclassificationofdrugsbyintegratingchemicalchemicalinteractionsandsimilarities
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Predicting Anatomical Therapeutic Chemical (ATC) classification of drugs by integrating chemical-chemical interactions and similarities.

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