PDBbind数据库在计算机辅助药物设计中的应用

Application of the PDBbind Database in Computer-Aided Drug Design

本文首先回顾了e-Science的产生背景与内涵,分析了信息化技术在现代计算机辅助药物设计中的重要作用与意义。然后介绍本课题组科研工作的主要内容与框架,以PDBbind数据库的构建和开发为案例,阐明本课题组的信息化应用架构,介绍了一些基于PDBbind数据库开发的软件方法以及研究实例。最后对e-Science在计算机辅助药物设计领域的发展方向做了一些思考和展望。

In this paper,we firstly review the background and essence of e-Science,and analyze its impact on computer-aided drug design.We then introduce the on-going research in our group,in particular the construction and implementation of the PDBbind database,reveal the architecture of our information platform,and list some representative research achievements in computer-aided drug design based on the PDBbind database.Finally,the future development of e-Science in computer-aided drug design is prospected.