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 language | English |
|---|---|
| Title of host publication | Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004 |
| Pages | 352-356 |
| Number of pages | 5 |
| DOIs | |
| Publication status | Published - 2004 |
| Externally published | Yes |
| Event | Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004 - Tokyo Duration: 2004 Jul 20 → 2004 Jul 22 |
Other
| Other | Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004 |
|---|---|
| City | Tokyo |
| Period | 04/7/20 → 04/7/22 |
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ASJC Scopus subject areas
- Engineering(all)
Cite this
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 proceeding › Conference contribution
}
TY - GEN
T1 - Drug discovery using grid technology
AU - Hamada, Michiaki
AU - Inagaki, Yuichiro
AU - Chuman, Hiroshi
PY - 2004
Y1 - 2004
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=11244275518&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=11244275518&partnerID=8YFLogxK
U2 - 10.1109/HPCASIA.2004.1324057
DO - 10.1109/HPCASIA.2004.1324057
M3 - Conference contribution
SN - 076952138X
SN - 9780769521381
SP - 352
EP - 356
BT - Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004
ER -