Implementation of CCNUGrid-Based Drug Virtual Screening Applications Using Workflow Techniques
Grid-based Virtual Screening of new potential potent inhibitors has been able to be performed on Center China Normal University Grid (CCNUGrid),by joint of using workflow techniques and Dock 5.0 parallel program packages. The present grid middleware is designed by using web services technologies and standards, which provides supports for authorization, workflow, security, quality of service aspects. In this work, one of the applications, the structure-based rational quest for potential novel inhibitors of Human HMG-CoA Reductase by virtual screening, is described. It includes a set of complete chain of tools necessary for entire process from defining an effective pharmacophore to finding more active hit compounds with pharmaceutical activation and visualization technology. The present workflow environment is utilized to implement the application for parameter setting, interactive tools, virtual screening from database and result visualization etc. It is concluded that the present workflow provides benefits to flexibility, reusability and scalability and is a more effective and convenient tools to grid-based virtual screening.
Yanliang Ren Qingye Zhang Jian Wan Xiangcheng Huang Peng Xie Guangfu Yang
Key Laboratory of Pesticide and Chemical Biology CCNU, Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, China
国际会议
第五届网格与协同计算国际会议(The Fifth International Conference on Grid and Cooperative Computing GCC 2006)
长沙
英文
371-374
2006-10-21（万方平台首次上网日期，不代表论文的发表时间）