药物设计软件AutoDock概述及其虚拟筛选  

Overview of Drug Design Software AutoDock and Its Virtual Screening

作　　者：梁柏强 LIANG Bo-qiang(Zhuhai Essex Bio-Pharmacetutical Co.,Ltd.,Zhuhai 519000,China)

机构地区：[1]珠海亿胜生物制药有限公司,广东珠海519000

出　　处：《化工管理》2023年第12期89-93,共5页Chemical Engineering Management

摘　　要：AutoDock是一款开源的分子模拟软件,并可在多平台运行,因此适用性非常广泛。通过对AutoDock软件的用途,结合十款包含商业和学术软件的性能打分评估,以及目前存在的不足,结合Python代码块功能进行可行性优化改进,使可以利用其良好的核心程序来完成全流程的自动化虚拟筛选。AutoDock is an open source molecular simulation software that runs on multiple platforms,so it is widely applicable.Through the use of AutoDock software,combined with the performance scoring and evaluation of ten commercial and academic software,as well as the existing shortcomings,combined with the Python code block function,the feasibility of optimization and improvement can be made,so that its good core program can be used to complete the automatic virtual screening of the whole process.

关 键 词：药物设计 AUTODOCK 虚拟筛选 

分 类 号：R914.2[医药卫生—药物化学]