Research On The Metadata Management System For Virtual Screening

With the rapid development of computer technology and the wide application of distributed computing technology, the web-based research data is growing explosively, and the complexity to manage and access the large-scale data sets has become the outstanding problems faced by data producers and users. The rapid expansion of the data size is the inevitable trend of the future development of scientific research and information technology, therefore, it’s increasingly important for data sharing and reuse in the scientific research field of data-intensive.At present, molecular docking for virtual screening is one of the most widely used technology in the field of innovative drug research. For each specific target,tens of millions of small molecules will be docked in virtual screening. Each experiment has a specific set of parameters and produces a large number of intermediate result data set and final docking results data set, resulting in more and more huge data, data sharing and reuse in virtual screening need to get more attention from the researchers. As data about data, metadata is the basis of data sharing and reuse. Metadata management is the key to the scientific research data reuse.This paper focuses on various molecular docking parameters used in the test and studies their characteristics and metadata standards and formulates principles, on the basis of Dublin Core Metadata, this paper drawn up a suitable metadata application scheme for molecular docking of virtual screening. In addition, this paper also studied the related technology of metadata management for virtual screening, designed and implemented a support personalized search, edit, visual management system to make it be able to easily display and edit virtual screening molecular docking experiments’metadata, and achieve the sharing and reuse of the molecular docking data for virtual screening.