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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.
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.
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