Dataset Information

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.

SUBMITTER: Ballell L

PROVIDER: S-EPMC3743164 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature

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Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis.

Ballell Lluís L Bates Robert H RH Young Rob J RJ Alvarez-Gomez Daniel D Alvarez-Ruiz Emilio E Barroso Vanessa V Blanco Delia D Crespo Benigno B Escribano Jaime J González Rubén R Lozano Sonia S Huss Sophie S Santos-Villarejo Angel A Martín-Plaza José Julio JJ Mendoza Alfonso A Rebollo-Lopez María José MJ Remuiñan-Blanco Modesto M Lavandera José Luis JL Pérez-Herran Esther E Gamo-Benito Francisco Javier FJ García-Bustos José Francisco JF Barros David D Castro Julia P JP Cammack Nicholas N

ChemMedChem 20130110 2

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 prov ...[more]

PMID: 23307663

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Project description:BackgroundOpen source drug discovery offers potential for developing new and inexpensive drugs to combat diseases that disproportionally affect the poor. The concept borrows two principle aspects from open source computing (i.e., collaboration and open access) and applies them to pharmaceutical innovation. By opening a project to external contributors, its research capacity may increase significantly. To date there are only a handful of open source R&D projects focusing on neglected diseases. We wanted to learn from these first movers, their successes and failures, in order to generate a better understanding of how a much-discussed theoretical concept works in practice and may be implemented.Methodology/principal findingsA descriptive case study was performed, evaluating two specific R&D projects focused on neglected diseases. CSIR Team India Consortium's Open Source Drug Discovery project (CSIR OSDD) and The Synaptic Leap's Schistosomiasis project (TSLS). Data were gathered from four sources: interviews of participating members (n = 14), a survey of potential members (n = 61), an analysis of the websites and a literature review. Both cases have made significant achievements; however, they have done so in very different ways. CSIR OSDD encourages international collaboration, but its process facilitates contributions from mostly Indian researchers and students. Its processes are formal with each task being reviewed by a mentor (almost always offline) before a result is made public. TSLS, on the other hand, has attracted contributors internationally, albeit significantly fewer than CSIR OSDD. Both have obtained funding used to pay for access to facilities, physical resources and, at times, labor costs. TSLS releases its results into the public domain, whereas CSIR OSDD asserts ownership over its results.Conclusions/significanceTechnically TSLS is an open source project, whereas CSIR OSDD is a crowdsourced project. However, both have enabled high quality research at low cost. The critical success factors appear to be clearly defined entry points, transparency and funding to cover core material costs.

Dataset Information

Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis.

Publications

Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis.

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