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Grid-added value to address malaria.

V Breton1, N Jacq, V Kasam

  • 1Laboratoire de Physique Corpusculaire de Clermond-Ferrand, Université Blaise Pascal/IN2P3-CNRS UMR 6533, 63177 Aubière Cedex, France. breton@clermont.in2p3.fr

IEEE Transactions on Information Technology in Biomedicine : a Publication of the IEEE Engineering in Medicine and Biology Society
|March 20, 2008
PubMed
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This paper proposes an open-source, grid-based collaboration to combat malaria drug discovery. A pilot project successfully docked 42 million ligands, demonstrating the potential of distributed computing for global health challenges.

Area of Science:

  • Computational chemistry
  • Bioinformatics
  • Distributed computing

Background:

  • Malaria remains a significant global health burden, necessitating novel drug discovery approaches.
  • Existing drug discovery pipelines are often slow and resource-intensive.
  • The need for collaborative, open-source initiatives in scientific research is increasingly recognized.

Purpose of the Study:

  • To propose a distributed, Internet-based, open-source collaboration for malaria drug discovery.
  • To leverage grid technology for large-scale computational drug screening.
  • To foster a global research community effort against malaria.

Main Methods:

  • Utilizing grid technology, specifically the Enabling Grids for E-science Europe (EGEE) infrastructure.

Related Experiment Videos

  • Implementing a peer-production model for information-embedding goods.
  • Performing large-scale molecular docking of ligands against malaria targets.

    • Main Results:

    • Successfully docked 42 million ligands in 6 weeks, utilizing 80 CPU years.
    • Demonstrated the feasibility of a large-scale, distributed drug discovery effort.
    • Generated significant interest from international research laboratories for future deployments.

    Conclusions:

    • Grid technology and open-source collaboration models are effective for accelerating malaria drug discovery.
    • The initial deployment validates the potential for a worldwide, nonproprietary approach to tackling global health issues.
    • Further large-scale deployments are planned, with increased global research community participation.