摘要
在三维结构搜索中采用何种算法作构象搜索对系统的搜索速度和命中率有极大的影响。本文在自行研制的三维结构搜索系统３ＤＦＳ的基础上对遗传算法和ＰＯＷＥＬＬ法的构象搜索能力进行了比较。五个典型药效团的搜索结果表明，两种算法在速度和优化能力上各有优势，应视系统的要求区别使用。
The efficiency and the effectiveness of a 3D searching system can be dramatically influenced by the conformational searching algorithm used in the system. Genetic algorithm and POWELL method are compared about their conformational search utility in a 3D searching system-3DFS developed in our laboratory. The search results of five typical queries suggest that the algorithm choice depends on the requirement, because these two algorithms illustrate advantages in the term of either speed or hit number.
出处
《计算机与应用化学》
CAS
CSCD
1998年第4期207-210,247,共5页
Computers and Applied Chemistry
基金
国家自然科学基金
