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Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis.
ChemMedChem. 2013 Feb; 8(2):313-21.C

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.

Authors+Show Affiliations

Tres Cantos Medicines Development Campus (TCMDC), GlaxoSmithKline (GSK), Severo Ochoa 2, Tres Cantos, Madrid, Spain. lluis.p.ballell@gsk.comNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

23307663

Citation

Ballell, Lluís, et al. "Fueling Open-source Drug Discovery: 177 Small-molecule Leads Against Tuberculosis." ChemMedChem, vol. 8, no. 2, 2013, pp. 313-21.
Ballell L, Bates RH, Young RJ, et al. Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis. ChemMedChem. 2013;8(2):313-21.
Ballell, L., Bates, R. H., Young, R. J., 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, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuiñan-Blanco, M., Lavandera, J. L., Pérez-Herran, E., ... Cammack, N. (2013). Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis. ChemMedChem, 8(2), 313-21. https://doi.org/10.1002/cmdc.201200428
Ballell L, et al. Fueling Open-source Drug Discovery: 177 Small-molecule Leads Against Tuberculosis. ChemMedChem. 2013;8(2):313-21. PubMed PMID: 23307663.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis. AU - Ballell,Lluís, AU - Bates,Robert H, AU - Young,Rob J, AU - Alvarez-Gomez,Daniel, AU - Alvarez-Ruiz,Emilio, AU - Barroso,Vanessa, AU - Blanco,Delia, AU - Crespo,Benigno, AU - Escribano,Jaime, AU - González,Rubén, AU - Lozano,Sonia, AU - Huss,Sophie, AU - Santos-Villarejo,Angel, AU - Martín-Plaza,José Julio, AU - Mendoza,Alfonso, AU - Rebollo-Lopez,María José, AU - Remuiñan-Blanco,Modesto, AU - Lavandera,José Luis, AU - Pérez-Herran,Esther, AU - Gamo-Benito,Francisco Javier, AU - García-Bustos,José Francisco, AU - Barros,David, AU - Castro,Julia P, AU - Cammack,Nicholas, Y1 - 2013/01/10/ PY - 2012/09/19/received PY - 2012/11/14/revised PY - 2013/1/12/entrez PY - 2013/1/12/pubmed PY - 2013/7/5/medline SP - 313 EP - 21 JF - ChemMedChem JO - ChemMedChem VL - 8 IS - 2 N2 - 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. SN - 1860-7187 UR - https://www.unboundmedicine.com/medline/citation/23307663/Fueling_open_source_drug_discovery:_177_small_molecule_leads_against_tuberculosis_ L2 - https://doi.org/10.1002/cmdc.201200428 DB - PRIME DP - Unbound Medicine ER -