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Fueling Open-Source Drug Discovery: 177 Small-Molecule Leads against Tuberculosis

by: Lluís Ballell, Robert H. Bates, Rob J. Young, Daniel Alvarez-Gomez, Emilio Alvarez-Ruiz, Vanessa Barroso, Delia Blanco, Benigno Crespo, Jaime Escribano, Rubén González, Sonia Lozano, Sophie Huss, Angel Santos-Villarejo, José J. Martín-Plaza, Alfonso Mendoza, María J. Rebollo-Lopez, Modesto Remuiñan-Blanco, José L. Lavandera, Esther Pérez-Herran, Francisco J. Gamo-Benito, José F. García-Bustos, David Barros, Julia P. Castro, Nicholas Cammack
ChemMedChem (10 January 2013), pp. n/a-n/a, doi:10.1002/cmdc.201200428  Key: citeulike:11892467

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Abstract

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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