Publications

Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis

Authored by: Ballell L, Bates RH, Young RJ, Alvarez-Gomez D, Alvarez-Ruiz E, Barroso V, Blanco D, Crespo B, Escribano J, González R, Lozano S, Huss S, Santos-Villarejo A, Martín-Plaza JJ, Mendoza A, Rebollo-Lopez MJ, Remuiñan-Blanco M, Lavandera JL, Pérez-Herran E, Gamo-Benito FJ, García-Bustos JF, Barros D, Castro JP, Cammack N. Publication: ChemMedChem. 2013 Feb;8(2):313-21. doi: 10.1002/cmdc.201200428. Epub 2013 Jan 10.

With the aim of fuelling open-source, translational, early-stage drug discovery activities, the results of the recently completed antimycobacterial phenotypic screening campaign against Mycobacterium bovis BCG with hit confirmation in M. tuberculosis H37Rv were made publicly accessible. A set of 177 potent non-cytotoxic H37Rv hits was identified and will be made available to maximize the potential impact of the compounds toward a chemical genetics/proteomics exercise, while at the same time providing a plethora of potential starting points for new synthetic lead-generation activities. Two additional drug-discovery-relevant datasets are included: a) a drug-like property analysis reflecting the latest lead-like guidelines and b) an early lead-generation package of the most promising hits within the clusters identified.

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