10.5061/DRYAD.8R351
Rebollo-Lopez, Maria Jose
GlaxoSmithKline (Spain)
Lelievre, Joel
GlaxoSmithKline (Spain)
Martínez-Jiménez, Francisco
Centre for Genomic Regulation
Marti-Renom, Marc A.
Centre for Genomic Regulation
Institució Catalana de Recerca i Estudis Avançats
Papadatos, George
European Bioinformatics Institute
Mugumbate, Grace
European Bioinformatics Institute
Overington, John P.
European Bioinformatics Institute
Data from: Release of 50 new, drug-like compounds and their computational
target predictions for open source anti-tubercular drug discovery
Dryad
dataset
2016
target prediction
Screening
Drug discovery
Mycobacterium tuberculosis
Mycobacterium bovis BCG
Tuberculosis
2016-11-04T00:00:00Z
2016-11-04T00:00:00Z
en
https://doi.org/10.1371/journal.pone.0142293
452310 bytes
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CC0 1.0 Universal (CC0 1.0) Public Domain Dedication
As a follow up to the antimycobacterial screening exercise and the release
of GSK´s first Tres Cantos Antimycobacterial Set (TCAMS-TB), this paper
presents the results of a second antitubercular screening effort of two
hundred and fifty thousand compounds recently added to the GSK collection.
The compounds were further prioritized based on not only antitubercular
potency but also on physicochemical characteristics. The 50 most
attractive compounds were then progressed for evaluation in three
different predictive computational biology algorithms based on structural
similarity or GSK historical biological assay data in order to determine
their possible mechanisms of action. This effort has resulted in the
identification of novel compounds and their hypothesized targets that will
hopefully fuel future TB drug discovery and target validation programs
alike.
TBset all data - article Rebollo et al - Plos One - 2015all data generated
for the 50 compounds released in the article