Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery
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 co...
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Public Library of Science
2022
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| Online Access: | https://doi.org/10.1371/journal.pone.0142293 http://hdl.handle.net/11408/4902 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Rebollo-Lopez, María Jose |
| collection | DSpace |
| description | 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. |
| format | Article |
| id | ir-11408-4902 |
| institution | My University |
| language | English |
| publishDate | 2022 |
| publisher | Public Library of Science |
| record_format | dspace |
| spelling | ir-11408-49022022-06-28T09:46:28Z Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery 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 Mycobacterium tuberculosis Purine metabolism Tuberculosis drug discovery Tuberculosis Metabolic pathways 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. 2022-06-28T09:46:28Z 2022-06-28T09:46:28Z 2015 Article 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 1932-6203 https://doi.org/10.1371/journal.pone.0142293 http://hdl.handle.net/11408/4902 en PLoS ONE;10(12) open Public Library of Science |
| spellingShingle | Mycobacterium tuberculosis Purine metabolism Tuberculosis drug discovery Tuberculosis Metabolic pathways 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 Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery |
| title | Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery |
| title_full | Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery |
| title_fullStr | Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery |
| title_full_unstemmed | Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery |
| title_short | Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery |
| title_sort | release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery |
| topic | Mycobacterium tuberculosis Purine metabolism Tuberculosis drug discovery Tuberculosis Metabolic pathways |
| url | https://doi.org/10.1371/journal.pone.0142293 http://hdl.handle.net/11408/4902 |
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