Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery

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.

DOI: 10.1371/journal.pone.0142293

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Cite this paper

@inproceedings{RebolloLpez2015ReleaseO5, title={Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery}, author={Mar{\'i}a Jos{\'e} Rebollo-L{\'o}pez and J{\"{o}el Leli{\'e}vre and Daniel {\'A}lvarez-G{\'o}mez and Julia Castro-Pichel and Francisco Mart{\'i}nez-Jim{\'e}nez and George Papadatos and Vinod Kumar and Gonzalo Colmenarejo and Grace Mugumbate and Mark Hurle and Vanessa Barroso and Rob J. Young and Mar{\'i}a Mart{\'i}nez-Hoyos and Rub{\'e}n Gonz{\'a}lez del R{\'i}o and R. H. T. Bates and Eva Maria Lopez-Roman and Alfonso Mendoza-Losana and James R. Brown and Emilio {\'A}lvarez-Ru{\'i}z and Marc A. Mart{\'i}-Renom and John P. Overington and Nicholas C Cammack and Llu{\'i}s Ballell and David Barros-Aguire and Anil K Tyagi}, booktitle={PloS one}, year={2015} }