An Extensible Database Management System for Large-Scale Virtual Screening

Virtual Screening (VS), most well-known method which can improve the efficiency greatly in drug discovery, involving millions of small molecules in the process with one target enzyme. As a data intensive application, how to store and access those ever-increasing data for the corresponding Grid jobs...

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Bibliographic Details
Main Authors: Chengda Yuan, Ruisheng Zhang, Ying Zhang, Zhili Zhao
Format: Conference Proceeding
Language:English
Subjects:
Data Allocation
Data processing
Distributed databases
Extensible
Memory
Resource management
Response Speed
Servers
Time factors
Virtual Screening
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Summary:Virtual Screening (VS), most well-known method which can improve the efficiency greatly in drug discovery, involving millions of small molecules in the process with one target enzyme. As a data intensive application, how to store and access those ever-increasing data for the corresponding Grid jobs running in parallel so as to improve the efficiency of VS has not been thoroughly explored. In this paper we proposed a data allocation strategy to cope with it. Besides, we implemented an extensible database management system for VS. The flexible data processing servers in data processing together with flexible DB servers in data storage are significant components for the system extensibility. At last, a comprehensive performance evaluation of the system is given.
ISSN:1949-131X
1949-1328
DOI:10.1109/ChinaGrid.2011.32