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PLoS One. 2015 Dec 7;10(12):e0142293. doi: 10.1371/journal.pone.0142293. eCollection 2015.

Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery.

Author information

1
Diseases of the Developing World, GlaxoSmithKline, Tres Cantos, Madrid, Spain.
2
Genome Biology Group, Centre Nacional d'Anàlisi Genòmica (CNAG), Barcelona, Spain.
3
Gene Regulation Stem Cells and Cancer Program, Centre for Genomic Regulation (CRG), Barcelona, Spain.
4
European Molecular Biology Laboratory-European Bioinformatics Institute (EMBL-EBI), Hinxton, Cambridge, United Kingdom.
5
Computational Biology, Quantitative Sciences, GlaxoSmithKline, Collegeville, Pennsylvania, United States of America.
6
Centro de Investigación Básica, CSci Computational Chemistry, GlaxoSmithKline, Tres Cantos, Madrid, Spain.
7
Centro de Investigación Básica, Platform Technology & Science, GlaxoSmithKline, Tres Cantos, Madrid, Spain.
8
CSC Medicinal Chemistry, Medicines Research Centre, GlaxoSmithKline, Stevenage, Hertfordshire, United Kingdom.
9
Institució Catalana de Recerca i Estudis Avançats (ICREA), Barcelona, Spain.

Abstract

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.

PMID:
26642067
PMCID:
PMC4671658
DOI:
10.1371/journal.pone.0142293
[Indexed for MEDLINE]
Free PMC Article

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