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在药物分子设计中,化合物三维结构信息是进行三维药效团搜索,建立药效模型,发现新先导化合物的基础。本文介绍了用MFC编写程序,结合PC机上运行的分子模拟软件HyperChem提供的动态连接库和专用脚本语言,实现分子三维结构批量转化的方法,从而为化合物三维结构数据库的建立奠定了基础。
In the design of drug molecules, the three-dimensional structure information of compounds is the basis for searching three-dimensional pharmacophores, establishing a model of pharmacodynamics and discovering new lead compounds. In this paper, we introduce the method of MFC programming, combined with the dynamic link library and special scripting language provided by the HyperChem molecular simulation software running on a PC, to realize the batch transformation of the three-dimensional molecular structure, which lays the foundation for the establishment of the compound three-dimensional structure database.