三维结构搜寻是一种新型的计算机辅助分子设计方法。本文对表征三维结构的信息来源、三维结构搜寻基本方法及其在药物分子设计中的应用作了较系统的综述，它不仅可用于先导化合物的优化，更重要的是能用于新型先导化合物的发现。此外，它也可用于新型农用化学品、材料、催化剂和聚合物的开发。 Three-dimensional structure search is a new type of computer-aided molecular design method. In this paper, a systematic review of the sources of information for characterizing three-dimensional structures, the basic search method for three-dimensional structures and their applications in the design of drug molecules are reviewed systematically. It can be used not only for the optimization of lead compounds, but more importantly for novel lead compounds Find. In addition, it is also used for the development of new agrochemicals, materials, catalysts and polymers.