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学科主题: 生命有机化学
题名: 几种改进的CoMFA方法比较研究血小板活化因子拮抗剂
其他题名: Comparison of modified CoMFA in study of PAF antagonist
作者: 聂晶 ; 董喜成 ; 潘家祜
通讯作者: 董喜成
刊名: 化学学报
发表日期: 2003-01-01
卷: 61, 期:7, 页:1129-1135
收录类别: SCI
部门归属: 复旦大学药学院; 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: 由于传统的比较分子场分析(CoMFA)方法本身存在一些缺陷,使得分子的叠合规则以及叠合分子的空间取向和空 间位置等因素对q~2的影响很大,因此相继提出了几种改进的CoMFA方法.为了优化CoMFA结果,应用传统的CoMFA方法 和交叉验证的R~2引导的区域选择法(q~2。GRS)、全取向搜索法(AOS)、全空间搜索法(APS)以及比较分子相似性指数 (CoMSIA)等四种改进的coMFA方法,对18个pinusolide类衍生物这类新发现的血小板活化因子(PAF)桔抗剂进行了比较研 究.结果表明四种改进的CoMFA方法得到的q~2值均比传统CoMFA 的高.Q~2—GRS方法得到的q~2值有所提高,但综合结果并 不理想,AOS与APS得到的q~2较为理想,而在CoMSIA中,q~2几乎不受空间取向或空间位置的影响.同时我们引入基于样本 的偏最小二乘法(SAMPLS)取代原AOS/APS程序中的传统PLS进行统计分析,明显提高了其运行速度.最后,根据q~2最高 的CoMFA模型和CoMSIA模型设计了几个预测活性更高的pinusolide类似物.
英文摘要: Traditional comparative molecular field analysis ( CoMFA) has some critical pmblems . It is found that, exccept for alignment rule, the change in overall orientation or placement of the same set of aligned molecules can cause great variation in q~2 Several protocols have been developed to optimize q~2 and improve the predictability of CoMFA . In the present study we used conventional CoMFA and intmduced four routines of modified CoMFA, cross- validated R~2-guided regional selection (q~2-GRS) , all-orientation search ( AOS) , all-placement search ( APS) and compalative nmlecular similarity indices arlalysis (CoMSIA), to investigate a set of 18 pinusolide and its derivatives as a kind of newly discovered platelet activating factor (PAF) antagonist . The results reveal that the q~2 values obtained by the four modified CoMFA are all better than that of conventional CoMFA . AOS/APS ones lead to the highest q~2 of O. 813 and O .615 for dataset l and 2 , respectively . CoMSIA is hardly sensitive to the overall rientation or placement as expected . We significantly improved the calculating speed of AOS/APS by using samlple-distance partial least square (SAMPLS) instead of originally used conventional PLS and suggested that the improved AOS/APS and CoMSIA conld be routinely used in the fulure CoMFA studies to guarantee the reproducibility of Ihe reponed q~2 values
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/27563
Appears in Collections:上海有机化学研究所_期刊论文

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Recommended Citation:
聂晶,董喜成,潘家祜. 几种改进的CoMFA方法比较研究血小板活化因子拮抗剂[J]. 化学学报,2003,61(7):1129-1135.
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