TY - JOUR
T1 - Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis
AU - Ballell, Lluis
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 - Gonzalez, Ruben
AU - Lozano, Sonia
AU - Huss, Sophie
AU - Santos-Villarejo, Angel
AU - Martin-Plaza, Jose Julio
AU - Mendoza, Alfonso
AU - Rebollo-Lopez, Maria Jose
AU - Remuinan-Blanco, Modesto
AU - Lavandera, Jose Luis
AU - Perez-Herran, Esther
AU - Gamo-Benito, Francisco Javier
AU - Garcia-Bustos, Jose
AU - Barros, David
AU - Castro, Julia P
AU - Cammack, Nicholas
PY - 2013
Y1 - 2013
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.
AB - 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.
UR - http://onlinelibrary.wiley.com/doi/10.1002/cmdc.201200428/pdf
U2 - 10.1002/cmdc.201200428
DO - 10.1002/cmdc.201200428
M3 - Article
SN - 1860-7179
VL - 8
SP - 313
EP - 321
JO - ChemMedChem
JF - ChemMedChem
IS - 2
ER -