Drug discovery using grid technology

被引：2

作者：

Hamada, M ^{[1
]}

Inagaki, Y ^{[1
]}

Chuman, H ^{[1
]}

机构：

[1] Fuji Res Inst Corp, Tokyo, Japan

来源：

SEVENTH INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING AND GRID IN ASIA PACIFIC REGION, PROCEEDINGS | 2004年

关键词：

D O I：

10.1109/HPCASIA.2004.1324057

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

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 RPC 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.

引用

页码：352 / 356

页数：5

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