【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.更多还原

【Abstract】 Three dimensional structure-activity relationship has been studied on a series of 3-Arylquinazolinethione Derivatives by comparative molecular field analysis (CoMFA). The influences on model of differences of steps, probe atoms and charges were explored. The satisfactory CoMFA model (with a cross-validation q+2 value of 0.662, a non cross-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.更多还原