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New Drug Discovery

Strategic objectives

The aim of developing the new Drug Discovery Grid (DDGrid) is to provide new drug screening services by utilizing the grid environment and the grid computation resource. It has the uniform application grid interface. When the user is authorized to login, he only needs to submit the job and then obtain the result, regardless how it is implemented. The computing resources of DDGrid are based on the maximum usage of idle computing resources of the China National Grid. As long as a computer joins the drug research and development application grid, regardless whether it's a supercomputer or a cluster, its idle computing resource can be utilized. However, once the computer becomes busy, our grid application will automatically release the computing resource. By means of on-node and off-node load balance the efficiency is improved.

By means of the highly effective communication model under the Internet conditions and the on-node and off-node load balance technology in the of the grid, the maximum utilization of the idle computing resource has been achieved. DDGrid can provide high throughput capacity and secure new drug virtual screening services for the user. At present, several supercomputers and computer clusters from Shanghai Institute of Materia Medica, Beijing Molecular Pharmaceutical Corp. Ltd and Hong Kong University have joined this application grid platform, forming a calculation capacity of higher than 1 Tflops per second. Moreover, the project plans to connect to the Shanghai supercomputing Center's newly installed DAWNING 4000A supercomputer to further extend the DDGrid's computing power. Also, this platform is going to expand its drug screening capacity to provide three dimensional structure and the drug information database of more than 2 million compounds, and to add new pharmaceutical chemistry information service functions.

Funding agencies

DDGrid is sponsored by the National 863 project. It is a joint efforts of Shanghai Institute of Materia Medica (SIMM) of Chinese Academy of Sciences (CAS), Jiangnan Computer Research Institute, Shanghai Jiaotong University and the Hong Kong University, authorized in 2002 by the Ministry of Science and Technology for national 863 high-tech project fund.

Institutes, Universities, Industries active in that sector

We wish we could further cooperate with Dr. Jonathan Essex of University of Southampton. He is an expert at flexible docking and his work is of direct relevance to rational drug-design. Following is

Dr. Jonathan Essex's contact information:

  • Address:

Department of Chemistry,
University of Southampton,
Highfield, Southampton, SO17 1B

  • Telephone 023 8059 2794 (UK) +44 23 8059 2794 (International),
  • Fax 023 8059 3781 (UK) +44 23 8059 3781 (International),
  • Email This e-mail address is being protected from spam bots, you need JavaScript enabled to view it

Contact Dr. Jianhua Shen,

  • Address:
Shanghai Materia Medica Institute, CAS
Shanghai Institute of Materia Medica,
555 Zu Chongzhi Road, Zhang Jiang , Pu Dong,
Shanghai, 201203
  • Tel: 021-50806600 * 1201 
  • Fax: 021-50807188
  • Email: This e-mail address is being protected from spam bots, you need JavaScript enabled to view it

Last Updated ( Monday, 24 July 2006 )
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