支持药物虚拟筛选的数据管理工具

A Data Management Tool for Drug Virtual Screening

虚拟筛选利用计算机技术模拟药物筛选的过程,极大地提高了新药研发的效率,是新药研发的重要环节。虚拟筛选过程将产生大量复杂的中间数据,对这些数据的有效管理是下阶段新药研发的基础。本文介绍了一种药物虚拟筛选数据管理工具,对虚拟筛选过程产生的中间数据进行录入、分析、抽取、计算、持久化和展现,协助科研人员进行有效的科研决策。目前该工具已经在药物虚拟筛选中投入使用。

Virtual screening is an important method in drug discovery.Virtual screening models the process of drug screening by computer simulation technology,which will improve the efficiency of drug discovery.A large amount of complex data will be produced in virtual screening and the effective management of these data is the basis of next research in drug discovery.Described in this paper is a data management tool used in drug virtual screening.This tool fulfills entry,analysis,extraction,calculation,persistence and visualization of the data produced in virtual screening which assists experts and researchers to conduct more effective research decision.This data management tool is currently being used in drug virtual screening.