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比较分子力场分析法研究3-芳基喹唑啉酮衍生物的定量构效关系研究 被引量：2

CoMFA Applied to QSAR Study of 3-Arylquinazolinethione Derivatives
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摘要 运用比较分子力场分析(CoMFA)方法对45个3-芳基喹唑啉酮衍生物进行了三维定量构效关系研究.考察了不同的步长、探针原子以及电荷的计算方法等对构建模型的影响.建立的最佳模型交叉验证相关系数(q2)为0.662,非交叉验证相关系数(R2)为0.963,标准偏差(s)为0.203.该模型的建立为选择性雌激素受体β亚型调节剂的结构优化提供了理论支持. Three dimensional structure-activity relationship has been studied on a series of 3-Arylquinazolinethione Derivatives by eomparative moleeular field analysis （ CoMFA）. The influenees on model of differenees of steps, probe atoms and eharges were explored. The satisfaetory CoMFA model （with a eross-validation q^2 value of 0.662, a non eross-validation R^2 value of 0. 963, a standard error s value of 0. 203） obtained provide a solid basis for future rational design of more active SERMs within the family of 3-Arylquinazolinethione derivatives.
作者 肖爱婧 安丽英 胡远东 张卓勇
机构地区 首都师范大学化学系 北京宏剑讯科软件技术有限公司
出处 《首都师范大学学报（自然科学版）》 2007年第5期30-32,共3页 Journal of Capital Normal University：Natural Science Edition
关键词 定量构效关系 COMFA SERMS 3-芳基喹唑啉酮 QSAR, CoMFA, SERMs, 3-Arylquinazolinethione.
分类号 O641 [理学—物理化学]
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参考文献7

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首都师范大学学报（自然科学版）
2007年 第5期

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