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