《生命科学》 2005, 17(2):

虚拟筛选与新药发现

李洪林¹，沈建华²，罗小民²，沈旭²，朱维良²，王希诚¹，陈凯先²，蒋华良^2,3*

1大连理工大学工程力学系，大连116023; 2中国科学院上海生命科学研究院上海药物研究所新药研究国家重点实验室药物发现与设计中心，上海201203; 3华东理工大学药学院，上海200237

摘　要：摘　要：虚拟筛选是创新药物研究的新方法和新技术，近年来引起了研究机构和制药公司的高度重视，并且已经成为一种与高通量筛选互补的实用化工具，加入到了创新药物研究的工作流程(pipeline)中。本文介绍国际上虚拟筛选及其在创新药物发现中应用的研究进展，特别介绍了我国这方面研究的状况。
关键词：虚拟筛选；分子对接；药物设计；功能基因组

Virtual screening and new drug discovery

LI Hong-Lin1, SHEN Jian-Hua2, LUO Xiao-Min², SHEN Xu², ZHU Wei-Liang², WANG Xi-Cheng¹, CHEN Kai-Xian², JIANG Hua-Liang^2,3*

1 Department of Engineering Mechanics, Dalian University of Technology, Dalian 116023, China; 2 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences

Abstract: Abstract: As a new method or technology for drug discovery, virtual screening has been appreciated by research institutions and big pharmaceutical companies. Moreover, virtual screening has been involved into the pipeline of drug discovery and development as a practical tool complemented with high throughput empirical screening. In this review, we will introduce recent advances in virtual screening and its function in new drug discovery. In particular, we will discuss the research situation of virtual screening in our country.
Key words: virtual screening; molecular docking; drug design; functional genome