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学科主题: 计算机化学与化学信息学
题名: 抗小麦赤霉病类含氟农药3D-QSAR研究
其他题名: Study on anti-gibberella fluorine-containing pesticides by 3D-QSAR
作者: 陈海峰 ; 董喜成 ; 谷研 ; 柴鸽庆 ; 张世相 ; 袁身刚 ; 陈敏伯 ; 郑崇直
通讯作者: 袁身刚
刊名: 化学学报
发表日期: 2000-01-01
卷: 58, 期:9, 页:1074-1078
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室
摘要: 用CoMFA方法对一再组含氟农药分子的抗小麦赤霉病活性进行了定量构效关系研究发现影响药效的立体场与静电场的贡献分别为90.3%和9.7%,立体场的影响是占主导性的.该模型非交叉验证的相关系数(γ’)为O.991,F值是297.524,标准偏差(S)为0—015,表明模型具有较好的预测能力.根据该模型,设计并预测了几个新的化合物, 其活性都在O.96以上,经过研究表明在预测结构的某些位置添加位阻较大的基团,活性提高比较明显.
英文摘要: Abstract Comparative molecular field analysis (CoMFA) method was applied to a set of fluorine containing compounds to study the relationship between their structure and the anti gibberella activity. The results show that the contributions of steric and electrustatic fields to the activity are 90.3% and 9.7%, respectively. This means that the steric influence plays a dominant rule for the investigated compounds. The relation coefficient (r2) of non cruss validation for the model established by the study is 0.991, its F value is 297.524 and the standard deviation (S) is 0. 015. These values indicate tat the model is significant and might have a good predictability. As a consequence, adding bulky gmups in certain locations of the parent structure would raise their bioactivity. Accordingly, their predicted activities were found all higher than 0.96.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20545
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
陈海峰,董喜成,谷研,等. 抗小麦赤霉病类含氟农药3D-QSAR研究[J]. 化学学报,2000,58(9):1074-1078.
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