Nimrod: a tool for performing parametrised simulations using distributed workstations
HPDC '95 Proceedings of the 4th IEEE International Symposium on High Performance Distributed Computing
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
The Anatomy of the Grid: Enabling Scalable Virtual Organizations
International Journal of High Performance Computing Applications
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
GVSS: A High Throughput Drug Discovery Service of Avian Flu and Dengue Fever for EGEE and EUAsiaGrid
Journal of Grid Computing
Proceedings of the 2011 TeraGrid Conference: Extreme Digital Discovery
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Grid computing offers the powerful alternative of sharing resources on a worldwide scale, across different institutions to run computationally intensive, scientific applications without the need for a centralized supercomputer. Much effort has been put into development of software that deploys legacy applications on a grid-based infrastructure and efficiently uses available resources. One field that can benefit greatly from the use of grid resources is that of drug discovery since molecular docking simulations are an integral part of the discovery process. In this paper, we present a scalable, reusable platform to choreograph large virtual screening experiments over a computational grid using the molecular docking simulation software DOCK. Software components are applied on multiple levels to create automated workflows consisting of input data delivery, job scheduling, status query, and collection of output to be displayed in a manageable fashion for further analysis. This was achieved using Opal OP to wrap the DOCK application as a grid service and PERL for data manipulation purposes, alleviating the requirement for extensive knowledge of grid infrastructure. With the platform in place, a screening of the ZINC 2,066,906 compound ''drug-like'' subset database against an enzyme's catalytic site was successfully performed using the MPI version of DOCK 5.4 on the PRAGMA grid testbed. The screening required 11.56 days laboratory time and utilized 200 processors over 7 clusters.