Please use this identifier to cite or link to this item: https://cris.library.msu.ac.zw//handle/11408/4902
Title: Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery
Authors: Rebollo-Lopez, María Jose
Lelièvre, Joël
Alvarez-Gomez, Daniel
Castro-Piche, Julia
Martínez-Jiménez, Francisco
Papadatos, George
Kumar, Vinod
Colmenarejo, Gonzalo
Mugumbate, Grace
Hurle, Mark
Barroso, Vanessa
Young, Rob J
Martinez-Hoyos, María
González del Río, Rubén
Bates, Robert H
Lopez-Roman, Eva Maria
Mendoza-Losana, Alfonso
Brown, James R
Alvarez-Ruiz, Emilio
Marti-Renom, Marc A
Overington, John P
Cammack, Nicholas
Ballell, Lluís
Barros-Aguire, David
Keywords: Mycobacterium tuberculosis
Purine metabolism
Tuberculosis drug discovery
Tuberculosis
Metabolic pathways 
Issue Date: 2015
Publisher: Public Library of Science
Source: 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
Series/Report no.: PLoS ONE;10(12)
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.
URI: https://doi.org/10.1371/journal.pone.0142293
http://hdl.handle.net/11408/4902
ISSN: 1932-6203
Appears in Collections:Research Papers

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