title: Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis.
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: Tres Cantos Medicines Development Campus (TCMDC), GlaxoSmithKline (GSK), Severo Ochoa 2, Tres Cantos, Madrid, Spain. lluis.p.ballell@gsk.com
authors: Lluís
authors: L
authors: Ballell
authors: Robert H
authors: RH
authors: Bates
authors: Rob J
authors: RJ
authors: Young
authors: Daniel
authors: D
authors: Alvarez-Gomez
authors: Emilio
authors: E
authors: Alvarez-Ruiz
authors: Vanessa
authors: V
authors: Barroso
authors: Delia
authors: D
authors: Blanco
authors: Benigno
authors: B
authors: Crespo
authors: Jaime
authors: J
authors: Escribano
authors: Rubén
authors: R
authors: González
authors: Sonia
authors: S
authors: Lozano
authors: Sophie
authors: S
authors: Huss
authors: Angel
authors: A
authors: Santos-Villarejo
authors: José Julio
authors: JJ
authors: Martín-Plaza
authors: Alfonso
authors: A
authors: Mendoza
authors: María José
authors: MJ
authors: Rebollo-Lopez
authors: Modesto
authors: M
authors: Remuiñan-Blanco
authors: José Luis
authors: JL
authors: Lavandera
authors: Esther
authors: E
authors: Pérez-Herran
authors: Francisco Javier
authors: FJ
authors: Gamo-Benito
authors: José Francisco
authors: JF
authors: García-Bustos
authors: David
authors: D
authors: Barros
authors: Julia P
authors: JP
authors: Castro
authors: Nicholas
authors: N
authors: Cammack
mesh_terms: D000995:Antitubercular Agents / Q000737:chemistry* / Q000494:pharmacology*; D062313:Databases, Pharmaceutical; D055808:Drug Discovery / Q000379:methods*; D056945:Hep G2 Cells; D057166:High-Throughput Screening Assays; D006801:Humans; D008826:Microbial Sensitivity Tests; D009163:Mycobacterium bovis / Q000187:drug effects*; D009169:Mycobacterium tuberculosis / Q000187:drug effects*; D054852:Small Molecule Libraries / Q000737:chemistry* / Q000494:pharmacology*; D014376:Tuberculosis / Q000188:drug therapy
chemical_list: D000995:Antitubercular Agents; D054852:Small Molecule Libraries