Development of Grid service based molecular docking application

HwaMin Lee, DooSoon Park, Heonchang Yu

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A molecular docking 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 simulation. And it is one of a large-scale scientific application that requires large computing power and data storage capability. Previous applications or software for molecular docking were developed to be run on a supercomputer, a workstation, or a cluster-computer. However the molecular docking using a supercomputer has a problem that a supercomputer is very expensive and the molecular docking using a workstation or a cluster-computer requires a long execution time. Thus we propose Grid service-based molecular docking application. We designed a resource broker and a data broker for supporting efficient molecular docking service and developed various services for molecular docking. Our application can reduce a timeline and cost of drug or new material design.

Original languageEnglish
Title of host publicationProceedings of the 2008 International Conference on Grid Computing and Applications, GCA 2008
Pages253-257
Number of pages5
Publication statusPublished - 2008 Dec 1
Event2008 International Conference on Grid Computing and Applications, GCA 2008 - Las Vegas, NV, United States
Duration: 2008 Jul 142008 Jul 17

Other

Other2008 International Conference on Grid Computing and Applications, GCA 2008
CountryUnited States
CityLas Vegas, NV
Period08/7/1408/7/17

Fingerprint

Supercomputers
Computer workstations
Data storage equipment
Costs

Keywords

  • Grid computing
  • Grid services
  • Molecular docking

ASJC Scopus subject areas

  • Computer Science Applications
  • Hardware and Architecture
  • Software

Cite this

Lee, H., Park, D., & Yu, H. (2008). Development of Grid service based molecular docking application. In Proceedings of the 2008 International Conference on Grid Computing and Applications, GCA 2008 (pp. 253-257)

Development of Grid service based molecular docking application. / Lee, HwaMin; Park, DooSoon; Yu, Heonchang.

Proceedings of the 2008 International Conference on Grid Computing and Applications, GCA 2008. 2008. p. 253-257.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Lee, H, Park, D & Yu, H 2008, Development of Grid service based molecular docking application. in Proceedings of the 2008 International Conference on Grid Computing and Applications, GCA 2008. pp. 253-257, 2008 International Conference on Grid Computing and Applications, GCA 2008, Las Vegas, NV, United States, 08/7/14.
Lee H, Park D, Yu H. Development of Grid service based molecular docking application. In Proceedings of the 2008 International Conference on Grid Computing and Applications, GCA 2008. 2008. p. 253-257
Lee, HwaMin ; Park, DooSoon ; Yu, Heonchang. / Development of Grid service based molecular docking application. Proceedings of the 2008 International Conference on Grid Computing and Applications, GCA 2008. 2008. pp. 253-257
@inproceedings{dc47285852e242a8bb4923c826300842,
title = "Development of Grid service based molecular docking application",
abstract = "A molecular docking 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 simulation. And it is one of a large-scale scientific application that requires large computing power and data storage capability. Previous applications or software for molecular docking were developed to be run on a supercomputer, a workstation, or a cluster-computer. However the molecular docking using a supercomputer has a problem that a supercomputer is very expensive and the molecular docking using a workstation or a cluster-computer requires a long execution time. Thus we propose Grid service-based molecular docking application. We designed a resource broker and a data broker for supporting efficient molecular docking service and developed various services for molecular docking. Our application can reduce a timeline and cost of drug or new material design.",
keywords = "Grid computing, Grid services, Molecular docking",
author = "HwaMin Lee and DooSoon Park and Heonchang Yu",
year = "2008",
month = "12",
day = "1",
language = "English",
isbn = "160132068X",
pages = "253--257",
booktitle = "Proceedings of the 2008 International Conference on Grid Computing and Applications, GCA 2008",

}

TY - GEN

T1 - Development of Grid service based molecular docking application

AU - Lee, HwaMin

AU - Park, DooSoon

AU - Yu, Heonchang

PY - 2008/12/1

Y1 - 2008/12/1

N2 - A molecular docking 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 simulation. And it is one of a large-scale scientific application that requires large computing power and data storage capability. Previous applications or software for molecular docking were developed to be run on a supercomputer, a workstation, or a cluster-computer. However the molecular docking using a supercomputer has a problem that a supercomputer is very expensive and the molecular docking using a workstation or a cluster-computer requires a long execution time. Thus we propose Grid service-based molecular docking application. We designed a resource broker and a data broker for supporting efficient molecular docking service and developed various services for molecular docking. Our application can reduce a timeline and cost of drug or new material design.

AB - A molecular docking 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 simulation. And it is one of a large-scale scientific application that requires large computing power and data storage capability. Previous applications or software for molecular docking were developed to be run on a supercomputer, a workstation, or a cluster-computer. However the molecular docking using a supercomputer has a problem that a supercomputer is very expensive and the molecular docking using a workstation or a cluster-computer requires a long execution time. Thus we propose Grid service-based molecular docking application. We designed a resource broker and a data broker for supporting efficient molecular docking service and developed various services for molecular docking. Our application can reduce a timeline and cost of drug or new material design.

KW - Grid computing

KW - Grid services

KW - Molecular docking

UR - http://www.scopus.com/inward/record.url?scp=62649141000&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=62649141000&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:62649141000

SN - 160132068X

SN - 9781601320681

SP - 253

EP - 257

BT - Proceedings of the 2008 International Conference on Grid Computing and Applications, GCA 2008

ER -