Fueling Open-source Drug Discovery: 177 Small-molecule Leads Against Tuberculosis

Overview

Journal ChemMedChem

Specialties Chemistry
Pharmacology

Date 2013 Jan 12

PMID 23307663

Citations 156

Authors

Lluis Ballell

Robert H Bates

Rob J Young

Daniel Alvarez-Gomez

Emilio Alvarez-Ruiz

Vanessa Barroso

Delia Blanco

Benigno Crespo

Jaime Escribano

Ruben Gonzalez

Sonia Lozano

Sophie Huss

Angel Santos-Villarejo

Jose Julio Martin-Plaza

Alfonso Mendoza

Maria Jose Rebollo-Lopez

Modesto Remuinan-Blanco

Jose Luis Lavandera

Esther Perez-Herran

Francisco Javier Gamo-Benito

Jose Francisco Garcia-Bustos

David Barros

Julia P Castro

Nicholas Cammack

Affiliations

Soon will be listed here.

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.

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