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用距离比较法(DISCOtech)构建的家蝇GABA_A受体萜类抑制剂药效团模型为基础建立了提问结构,以三维数据库搜索软件3DFS为工具,在三维结构中草药数据库(TCMD)中进行了搜索。对搜索结果使用改进的Linpinsky五原则进行筛选,挑选21个化合物进行CoMFA活性预测,活性预测值较高。结果分析表明,3DFS-类杀虫剂筛选-CoMFA活性预测生物活性方法是一种有效的筛选先导化合物的方法。
Based on the pharmacophore model of GABA_A receptor terpenoid inhibitor built by DISCOtech, the question structure was established. 3DFS search software 3DFS was used as a tool to search the TCMD database . The search results were screened using the improved Linpinsky five-principle and 21 compounds were selected for CoMFA activity prediction with high predicted activity. The results show that 3DFS-based insecticide screening-CoMFA activity prediction bioactivity method is an effective method for screening lead compounds.