A Data Management Tool for Virtual Screening on Grid.

The popularity of the grid computing meets the requirement of intensive computing in virtual screening and speeds up the drug development process greatly. However, there is a great challenge to manage large-scale small molecules from different heterogeneous databases for virtual screening on grid. Additionally, the collection and analysis of a great quantity of distributed result data turned out to be a heavy task. Therefore, in this paper we developed a data management tool for virtual screening on grid called DMTFVS. It provides a uniform and integrated framework to integrate several heterogeneous databases and supports conversion among a variety of molecular file formats. DMTFVS also implements a visualization client for chemists to search or edit molecules conveniently. Furthermore, DMTFVS is capable of collecting and analysing the massive result files, which are distributed on each Grid node, to help chemists view virtual screening result for further screening. Finally the DMTFVS has been proved the availability and efficiency in practice.