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    July 12, 2016

    GSK's Kinetoplastid Research Data Set Available FREE Within CDD Vault

    In an effort to fuel open-source research and drug discovery in Kinetoplastid diseases, GSK Tres Cantos and CDD have assembled three Kineto Boxes containing 592 New Small Molecules.

    Using parallel whole-cell phenotypic assays, the GSK HTS diversity set of 1.8 million compounds was screened against the three kinetoplastids most relevant to human disease, i.e. Leishmania donovani, Trypanosoma cruzi and Trypanosoma brucei (which cause visceral leishmaniasis, Chagas disease and sleeping sickness, respectively). Secondary confirmatory and orthogonal intracellular anti-parasiticidal assays were conducted, and the potential for non-specific cytotoxicity determined. Hit compounds were chemically clustered and triaged for desirable physicochemical properties in order to generate representative chemical 'boxes', with a maximum of two compounds per chemical cluster per box. Ultimately, three anti-kinetoplastid chemical sets of 222 compounds for Chagas-Box, 192 compounds for Leish-Box and 192 compounds for HAT-Box were assembled as new antimicrobial sets available to external collaborators upon request. This data is published as a Public Data Set within CDD Vault. As a service to the community, CDD hosts Public Access Data relevant to drug discovery from leading research groups around the world. Fully integrated with CDD Vault, users have full access to these sets directly from their accounts. Scientists without CDD Vault access who wish to view or mine our repository of Public Access Data can register for a free account. We welcome and encourage contributions. Scientists who wish to publish to CDD Public should contact us. This is the first published parallel high throughput screening of a pharma compound collection against kinetoplastids. Within an open innovation framework, it has been the result of hand-to-hand public-private collaboration at Tres Cantos Medicines Development Campus between GSK researchers and scientists from New York University, University of Dundee and Instituto Lopez-Neyra of Granada, as well as the support of Tres Cantos Open Lab Foundation. The study, as well as the physical samples of these boxes, provides an open resource for future lead discovery programs and to address important research questions. We are leveraging the discovery and public disclosure of the GSK Kineto Boxes in order to unveil new targets, mechanisms of action and chemical biology knowledge. A collaborative network is emerging thanks to researchers and institutions requesting the Boxes. Expectation is that there will be synergies amongst partners, which otherwise had not happened. Ultimately, we envisage contributing to the research community with new therapeutic targets and chemical tools which may become the source of future drug discovery programs. GSKFigure1 Figure 1: Overlapping of compounds in each box (left diagram) and Cross- activity of each compound versus kinetoplastid parasites. Tc: Chagas box (left) and Trypanosoma cruzi activity (right); Tb: HAT box (left) and Trypanosoma brucei activity (right); Ld: Leishmania box (left) and Leishmania donovani activity (right). REFERENCES 1. Peña I, Manzano, MP, Cantizani, J, Kessler, A, Alonso-Padilla, J, et al. (2015) New Compound Sets Identified from High Throughput Phenotypic Screening Against Three Kinetoplastid Parasites: An Open Resource. Scientific Reports 5:8771. DOI: 10.1038/srep08771.
    About GSK GSK – one of the world’s leading research-based pharmaceutical and healthcare companies – is committed to improving the quality of human life by enabling people to do more, feel better and live longer. For further information please visit www.gsk.com. About Collaborative Drug Discovery (CDD), Inc.: CDD’s ( www.collaborativedrug.com) flagship product, “CDD Vault”, is used to manage chemical registration, structure activity relationships (SAR), and securely scale collaborations. CDD Vault is a hosted solution for secure management and sharing of biological and chemical data. It lets you intuitively organize chemical structures and biological study data, and collaborate with internal or external partners through an easy to use web interface. CDD Vault is a secure, hosted drug discovery informatics system for biological and chemical Activity, Registration, Visualization, Modeling, and Inventory.
    This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registration, structure activity relationship , chemical inventory, and electronic lab notebook capabilities! CDD Vault: Drug Discovery Informatics your whole project team will embrace!

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