Using MPI (2nd ed.): portable parallel programming with the message-passing interface
Using MPI (2nd ed.): portable parallel programming with the message-passing interface
Sun Grid Engine: Towards Creating a Compute Power Grid
CCGRID '01 Proceedings of the 1st International Symposium on Cluster Computing and the Grid
High Performance Parametric Modeling with Nimrod/G: Killer Application for the Global Grid?
IPDPS '00 Proceedings of the 14th International Symposium on Parallel and Distributed Processing
Building Cyberinfrastructure for Bioinformatics Using Service Oriented Architecture
CCGRID '06 Proceedings of the Sixth IEEE International Symposium on Cluster Computing and the Grid
The PRAGMA Testbed - Building a Multi-Application International Grid
CCGRID '06 Proceedings of the Sixth IEEE International Symposium on Cluster Computing and the Grid
Opal: SimpleWeb Services Wrappers for Scientific Applications
ICWS '06 Proceedings of the IEEE International Conference on Web Services
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Virtual screening has become an important part of the drug discovery process. Grid computing facilitates this process by providing shared computational resources across different international institutions to run computationally intensive, scientific applications without the need for a centralized supercomputer. This study designed and implemented a flexible, scalable platform to perform a large virtual screening experiment on the PRAGMA grid testbed using the molecular docking simulation software DOCK 5.4. Using Opal OP to wrap DOCK as a grid service and PERL for data manipulation purposes, the ldquodruglikerdquo subset of the ZINC database, which contains 2,066,906 compounds, was successfully screened against the catalytic site of a protein tyrosine phosphatase. The screening required 11.56 days laboratory time and utilized 200 processors over 7 clusters. A ranked list of the best binding compounds to the phosphatase was generated and is currently being tested in biological applications for their efficacy and specificity.