检索规则说明:AND代表“并且”;OR代表“或者”;NOT代表“不包含”;(注意必须大写,运算符两边需空一格)
检 索 范 例 :范例一: (K=图书馆学 OR K=情报学) AND A=范并思 范例二:J=计算机应用与软件 AND (U=C++ OR U=Basic) NOT M=Visual
作 者:陈海峰[1] 董喜城[1] 谷妍[1] 柴鸽庆[1] 张世相[1] 袁身刚[1] 陈敏伯[1] 郑崇直[1]
机构地区:[1]中国科学院上海有机化学研究所计算机化学开放实验室,上海200032
出 处:《化学学报》2000年第9期1074-1078,共5页Acta Chimica Sinica
基 金:国家科技部"九五"重点攻关项目(96-547-01-01;96-547-01-02);国家基础研究发展规划(G1998051115);中法先进研究计划(PRA98M-A036);国家自然科学基金(29832050)重点项目;国家自然科学基金(29872048);国家教委留学回国人员科研基金;上海市科技开发基金(98BS
摘 要:用CoMFA方法对一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(r^2)为0.991,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0.96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.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 electrostatic fields to the activity are 90.3 % and 9.7%, respectively. This means that the steric influence plays a dominant role for the investigated compounds. The relation coefficient ( r2) of non - cross 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 that the model is significant and might have a good predictability. As a consequence, adding bulky groups in certain locations of the parent structure would raise their bioactivity. Accordingly, their predicted activities were found all higher than 0.96.
正在载入数据...
正在载入数据...
正在载入数据...
正在载入数据...
正在载入数据...
正在载入数据...
正在载入数据...
正在链接到云南高校图书馆文献保障联盟下载...
云南高校图书馆联盟文献共享服务平台 版权所有©
您的IP:216.73.216.51