【摘要】 用三维原子场全息作用矢量(3D-HoVAIF)对27个三联苯类环氧合酶抑制剂药物进行了定量结构活性关系考察。用多元线性回归建模,该模型的复相关系数(R2cum)、留一法交互校验复相关系数(Q2CV)和模型的标准偏差(SD)分别为0.939、0.821和0.137。结果表明,3D-HoVAIF在分子结构表征和生物活性预测上有较好的适用性。更多还原

【Abstract】 A newly developed three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) is used to describe the chemical structures of terphenyl cyclooxygenase-2(COX-2) inhibitors.A model of quantitative relationship between structure and activity(QSAR) is built by using multiple linear regression(MLR).The correlation coefficient(R2cum) of the established model,leave-one-out(LOO) cross-validation(CV) correlation coefficient(Q2CV),standard deviation(SD) of the model are 0.939,0.821 and 0.137 respectively.These results showed that 3D-HoVAIF could satisfactorily express the information related to biological activity of terphenyls.更多还原