Abstract
The molecular docking web interface was developed to execute Autodock3.05 molecular docking program in the Grid environment. The nature of the application which allows the whole docking jobs to be broken up into multiple small independent tasks, has the potential of utilizing the availability of the Grid computing. Using the web interface, the whole docking procedures can be automated from the start to the end. Automation includes the preparation of the target receptor, creation of parameter files (gpf and dpf), calculation of grid energy, and docking of molecules. Once the job is split into small tasks, the tasks are submitted to Globus GRAM that submits the tasks to the resources available in the Grid environment. The execution of the grid-enabled AutoDock 3.05 is tested and the results showed that the process of molecular docking are faster compared if the execution is run on sequential computing resources.
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References
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Tantoso, E., Wahab, H.A. & Chan, H.Y. MOLECULAR DOCKING: An example of grid enabled applications. New Gener Comput 22, 189–190 (2004). https://doi.org/10.1007/BF03040958
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DOI: https://doi.org/10.1007/BF03040958