Target prediction for an open access set of compounds active against Mycobacterium tuberculosis.

Mycobacterium tuberculosis, the causative agent of tuberculosis (TB), infects an estimated two billion people worldwide and is the leading cause of mortality due to infectious disease. The development of new anti-TB therapeutics is required, because of the emergence of multi-drug resistance strains...

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Autores principales:	Francisco Martínez-Jiménez, George Papadatos, Lun Yang, Iain M Wallace, Vinod Kumar, Ursula Pieper, Andrej Sali, James R Brown, John P Overington, Marc A Marti-Renom
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2013
Materias:	Biology (General) QH301-705.5
Acceso en línea:	https://doaj.org/article/158c9ce621374bd5a95c3758e94eddb2
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spelling	oai:doaj.org-article:158c9ce621374bd5a95c3758e94eddb22021-11-18T05:53:33ZTarget prediction for an open access set of compounds active against Mycobacterium tuberculosis.1553-734X1553-735810.1371/journal.pcbi.1003253https://doaj.org/article/158c9ce621374bd5a95c3758e94eddb22013-01-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/24098102/pdf/?tool=EBIhttps://doaj.org/toc/1553-734Xhttps://doaj.org/toc/1553-7358Mycobacterium tuberculosis, the causative agent of tuberculosis (TB), infects an estimated two billion people worldwide and is the leading cause of mortality due to infectious disease. The development of new anti-TB therapeutics is required, because of the emergence of multi-drug resistance strains as well as co-infection with other pathogens, especially HIV. Recently, the pharmaceutical company GlaxoSmithKline published the results of a high-throughput screen (HTS) of their two million compound library for anti-mycobacterial phenotypes. The screen revealed 776 compounds with significant activity against the M. tuberculosis H37Rv strain, including a subset of 177 prioritized compounds with high potency and low in vitro cytotoxicity. The next major challenge is the identification of the target proteins. Here, we use a computational approach that integrates historical bioassay data, chemical properties and structural comparisons of selected compounds to propose their potential targets in M. tuberculosis. We predicted 139 target--compound links, providing a necessary basis for further studies to characterize the mode of action of these compounds. The results from our analysis, including the predicted structural models, are available to the wider scientific community in the open source mode, to encourage further development of novel TB therapeutics.Francisco Martínez-JiménezGeorge PapadatosLun YangIain M WallaceVinod KumarUrsula PieperAndrej SaliJames R BrownJohn P OveringtonMarc A Marti-RenomPublic Library of Science (PLoS)articleBiology (General)QH301-705.5ENPLoS Computational Biology, Vol 9, Iss 10, p e1003253 (2013)
institution	DOAJ
collection	DOAJ
language	EN
topic	Biology (General) QH301-705.5
spellingShingle	Biology (General) QH301-705.5 Francisco Martínez-Jiménez George Papadatos Lun Yang Iain M Wallace Vinod Kumar Ursula Pieper Andrej Sali James R Brown John P Overington Marc A Marti-Renom Target prediction for an open access set of compounds active against Mycobacterium tuberculosis.
description	Mycobacterium tuberculosis, the causative agent of tuberculosis (TB), infects an estimated two billion people worldwide and is the leading cause of mortality due to infectious disease. The development of new anti-TB therapeutics is required, because of the emergence of multi-drug resistance strains as well as co-infection with other pathogens, especially HIV. Recently, the pharmaceutical company GlaxoSmithKline published the results of a high-throughput screen (HTS) of their two million compound library for anti-mycobacterial phenotypes. The screen revealed 776 compounds with significant activity against the M. tuberculosis H37Rv strain, including a subset of 177 prioritized compounds with high potency and low in vitro cytotoxicity. The next major challenge is the identification of the target proteins. Here, we use a computational approach that integrates historical bioassay data, chemical properties and structural comparisons of selected compounds to propose their potential targets in M. tuberculosis. We predicted 139 target--compound links, providing a necessary basis for further studies to characterize the mode of action of these compounds. The results from our analysis, including the predicted structural models, are available to the wider scientific community in the open source mode, to encourage further development of novel TB therapeutics.
format	article
author	Francisco Martínez-Jiménez George Papadatos Lun Yang Iain M Wallace Vinod Kumar Ursula Pieper Andrej Sali James R Brown John P Overington Marc A Marti-Renom
author_facet	Francisco Martínez-Jiménez George Papadatos Lun Yang Iain M Wallace Vinod Kumar Ursula Pieper Andrej Sali James R Brown John P Overington Marc A Marti-Renom
author_sort	Francisco Martínez-Jiménez
title	Target prediction for an open access set of compounds active against Mycobacterium tuberculosis.
title_short	Target prediction for an open access set of compounds active against Mycobacterium tuberculosis.
title_full	Target prediction for an open access set of compounds active against Mycobacterium tuberculosis.
title_fullStr	Target prediction for an open access set of compounds active against Mycobacterium tuberculosis.
title_full_unstemmed	Target prediction for an open access set of compounds active against Mycobacterium tuberculosis.
title_sort	target prediction for an open access set of compounds active against mycobacterium tuberculosis.
publisher	Public Library of Science (PLoS)
publishDate	2013
url	https://doaj.org/article/158c9ce621374bd5a95c3758e94eddb2
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Target prediction for an open access set of compounds active against Mycobacterium tuberculosis.

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