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Related Experiment Videos

Combating bioterrorism with personal computers.

W Graham Richards1, Guy H Grant, Karl N Harrison

  • 1Central Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QH, UK. graham.richards@chemistry.ox.ac.uk

Journal of Molecular Graphics & Modelling
|June 9, 2004
PubMed
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Personal computers in a grid enable in silico screening of millions of molecules to find inhibitors for bioterror threats like anthrax and smallpox. This computational approach can identify inhibitors for any known protein target.

Area of Science:

  • Computational biology
  • Drug discovery
  • Bioinformatics

Background:

  • Bioterror threats require rapid identification of potential inhibitors.
  • In silico screening offers a high-throughput method for drug discovery.

Purpose of the Study:

  • To utilize personal computer grids for large-scale in silico screening of molecules.
  • To identify potential inhibitors against bioterrorism agents.

Main Methods:

  • Distributed computing using personal computers in a grid.
  • In silico screening of millions of chemical compounds.
  • Targeting specific protein structures of bioterrorism agents.

Main Results:

  • Successful application of grid computing for molecular screening.

Related Experiment Videos

  • Identification of potential inhibitor candidates for anthrax and smallpox agents.
  • Demonstration of the approach's versatility for various protein targets.

    • Conclusions:

    • Grid-based in silico screening is a powerful and scalable method for bioterrorism countermeasure development.
    • This approach accelerates the discovery of novel therapeutic agents.
    • The methodology is adaptable for targeting a wide range of protein targets.