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DC Field | Value | Language |
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dc.contributor.author | Rebollo-Lopez, María Jose | - |
dc.contributor.author | Lelièvre, Joël | - |
dc.contributor.author | Alvarez-Gomez, Daniel | - |
dc.contributor.author | Castro-Piche, Julia | - |
dc.contributor.author | Martínez-Jiménez, Francisco | - |
dc.contributor.author | Papadatos, George | - |
dc.contributor.author | Kumar, Vinod | - |
dc.contributor.author | Colmenarejo, Gonzalo | - |
dc.contributor.author | Mugumbate, Grace | - |
dc.contributor.author | Hurle, Mark | - |
dc.contributor.author | Barroso, Vanessa | - |
dc.contributor.author | Young, Rob J | - |
dc.contributor.author | Martinez-Hoyos, María | - |
dc.contributor.author | González del Río, Rubén | - |
dc.contributor.author | Bates, Robert H | - |
dc.contributor.author | Lopez-Roman, Eva Maria | - |
dc.contributor.author | Mendoza-Losana, Alfonso | - |
dc.contributor.author | Brown, James R | - |
dc.contributor.author | Alvarez-Ruiz, Emilio | - |
dc.contributor.author | Marti-Renom, Marc A | - |
dc.contributor.author | Overington, John P | - |
dc.contributor.author | Cammack, Nicholas | - |
dc.contributor.author | Ballell, Lluís | - |
dc.contributor.author | Barros-Aguire, David | - |
dc.date.accessioned | 2022-06-28T09:46:28Z | - |
dc.date.available | 2022-06-28T09:46:28Z | - |
dc.date.issued | 2015 | - |
dc.identifier.citation | Rebollo-Lopez MJ, Lelièvre J, Alvarez-Gomez D, Castro-Pichel J, Martínez-Jiménez F, Papadatos G, et al. (2015) Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery. PLoS ONE 10(12): e0142293. https://doi.org/10.1371/journal.pone.0142293 | en_US |
dc.identifier.issn | 1932-6203 | - |
dc.identifier.uri | https://doi.org/10.1371/journal.pone.0142293 | - |
dc.identifier.uri | http://hdl.handle.net/11408/4902 | - |
dc.description.abstract | As a follow up to the antimycobacterial screening exercise and the release of GSK´s first Tres Cantos Antimycobacterial Set (TCAMS-TB), this paper presents the results of a second antitubercular screening effort of two hundred and fifty thousand compounds recently added to the GSK collection. The compounds were further prioritized based on not only antitubercular potency but also on physicochemical characteristics. The 50 most attractive compounds were then progressed for evaluation in three different predictive computational biology algorithms based on structural similarity or GSK historical biological assay data in order to determine their possible mechanisms of action. This effort has resulted in the identification of novel compounds and their hypothesized targets that will hopefully fuel future TB drug discovery and target validation programs alike. | en_US |
dc.language.iso | en | en_US |
dc.publisher | Public Library of Science | en_US |
dc.relation.ispartofseries | PLoS ONE;10(12) | - |
dc.subject | Mycobacterium tuberculosis | en_US |
dc.subject | Purine metabolism | en_US |
dc.subject | Tuberculosis drug discovery | en_US |
dc.subject | Tuberculosis | en_US |
dc.subject | Metabolic pathways | en_US |
dc.title | Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery | en_US |
dc.type | Article | en_US |
item.languageiso639-1 | en | - |
item.openairetype | Article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.fulltext | With Fulltext | - |
item.cerifentitytype | Publications | - |
Appears in Collections: | Research Papers |
Files in This Item:
File | Description | Size | Format | |
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RELEASE OF 50.pdf | Full Text.pdf | 1.75 MB | Adobe PDF | View/Open |
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