An Extensible Database Management System for Large-Scale Virtual Screening

Virtual Screening (VS), most well-known method which can improve the efficiency greatly in drug discovery, involving millions of small molecules in the process with one target enzyme. As a data intensive application, how to store and access those ever-increasing data for the corresponding Grid jobs running in parallel so as to improve the efficiency of VS has not been thoroughly explored. In this paper we proposed a data allocation strategy to cope with it. Besides, we implemented an extensible database management system for VS. The flexible data processing servers in data processing together with flexible DB servers in data storage are significant components for the system extensibility. At last, a comprehensive performance evaluation of the system is given.