Drug discovery using grid technology

Michiaki Hamada, Yuichiro Inagaki, Hiroshi Chuman

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

4 Citations (Scopus)

Abstract

A number of computer resources, such as CPUs and storages, can be connected over networks to construct a huge virtual computing environment using grid technologies. Our project "g-Drug Discovery" aims to develop a platform for drug discovery using grid technologies, on which various analysis and calculations are conducted, such as molecular mechanics method, replica exchange method, docking with proteins, molecular orbital method, and 3-dimensional quantitative structure activity relationship. For this aim we have specified a markup language for drug discovery (DrugML) and constructed database system. In this note we report some results of a ligand-receptor docking simulation, which is calculated on this platform using a grid RFC system "OmniRPC" and virtual screening software "Xsi" (ku-su-shi). We assume only 2-dimensional structure of ligand and 3-dimensional structure of receptor, and reproduce the complex of these molecules.

Original languageEnglish
Title of host publicationProceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004
Pages352-356
Number of pages5
DOIs
Publication statusPublished - 2004
Externally publishedYes
EventProceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004 - Tokyo
Duration: 2004 Jul 202004 Jul 22

Other

OtherProceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004
CityTokyo
Period04/7/2004/7/22

Fingerprint

Ligands
Markup languages
Molecular mechanics
Molecular orbitals
Program processors
Screening
Proteins
Molecules
Drug Discovery

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Hamada, M., Inagaki, Y., & Chuman, H. (2004). Drug discovery using grid technology. In Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004 (pp. 352-356) https://doi.org/10.1109/HPCASIA.2004.1324057

Drug discovery using grid technology. / Hamada, Michiaki; Inagaki, Yuichiro; Chuman, Hiroshi.

Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004. 2004. p. 352-356.

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

Hamada, M, Inagaki, Y & Chuman, H 2004, Drug discovery using grid technology. in Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004. pp. 352-356, Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004, Tokyo, 04/7/20. https://doi.org/10.1109/HPCASIA.2004.1324057
Hamada M, Inagaki Y, Chuman H. Drug discovery using grid technology. In Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004. 2004. p. 352-356 https://doi.org/10.1109/HPCASIA.2004.1324057
Hamada, Michiaki ; Inagaki, Yuichiro ; Chuman, Hiroshi. / Drug discovery using grid technology. Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004. 2004. pp. 352-356
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