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用于先导发现的三维结构搜索方法 - 3DFS
Thesis Advisor周家驹
Degree Grantor中国科学院研究生院
Abstract本论文的主要内容是设计了目前国内第一个可用于发现先导化合物的三维结构柔性搜索系统 - 3DFS。3DFS在提问结构,搜索算法上所采取的策略使该系统具有很高的实用性和搜索效率,甚至优于某些商业软件如Chem-X。3DFS首次用于钾离子通道开放剂的研究,找到了一些结构新颖并且合成可行性较大的命中结构。另外,本论文还提出了一个目前最为有效的解决最大公共子结构查找的新算法 - EMCSS算法,以及用于定量结构-活性关系研究中进行变量挑选的进化算法 - ESELECT算法。
Other AbstractA 3D structural searching system for lead discovery-3DFS was developed, which is the first and sole such system in China. By virtue of the advantages of query definition and searching algorithms, 3DFS exhibits high utility, even higher efficiency and selectivity than some commercial softwares such as Chem-X. 3DFS is firstly applied to K~+ Channel Opener (KCO) studies and finds hits with chemical novelty and synthetical accessibility. A novel and highly efficient maximal common substructure search algorithm-EMCSS algorithm is also proposed in this thesis. The final part of the thesis described an evolutionary algorithm for variable selection in quantitative structure-activity relationship studies-ESELECT algorithm.
Document Type学位论文
Recommended Citation
GB/T 7714
王亭. 用于先导发现的三维结构搜索方法 - 3DFS[D]. 中国科学院研究生院,1998.
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