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Design and Implementation of Service based Virtual Screening System in Grids  

Lee, Hwa-Min (순천향대학교 컴퓨터학부)
Chin, Sung-Ho (고려대학교 대학원 컴퓨터교육학과)
Lee, Jong-Hyuk (고려대학교 대학원 컴퓨터교육학과)
Lee, Dae-Won (고려대학교 대학원 컴퓨터교육학과)
Park, Seong-Bin (고려대학교 컴퓨터교육과)
Yu, Heon-Chang (고려대학교 컴퓨터교육과)
Publication Information
Journal of KIISE:Computer Systems and Theory / v.35, no.6, 2008 , pp. 237-247 More about this Journal
Abstract
A virtual screening is the process of reducing an unmanageable number of compounds to a limited number of compounds for the target of interest by means of computational techniques such as molecular docking. And it is one of a large-scale scientific application that requires large computing power and data storage capability. Previous applications or softwares for molecular docking such as AutoDock, FlexX, Glide, DOCK, LigandFit, ViSION were developed to be run on a supercomputer, a workstation, or a cluster-computer. However the virtual screening using a supercomputer has a problem that a supercomputer is very expensive and the virtual screening using a workstation or a cluster-computer requires a long execution time. Thus we propose a service-based virtual screening system using Grid computing technology which supports a large data intensive operation. We constructed 3-dimensional chemical molecular database for virtual screening. And we designed a resource broker and a data broker for supporting efficient molecular docking service and proposed various services for virtual screening. We implemented service based virtual screening system with DOCK 5.0 and Globus 3.2 toolkit. Our system can reduce a timeline and cost of drug or new material design.
Keywords
Virtual screening; molecular docking; Grid computing; web service;
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