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基于定量结构-活性相关性(QSAR)原理,研究了49种有机化合物结构与其蝌蚪麻醉活性的内在定量关系.首先应用分子电性作用矢量(molecular electronegativity interaction vector,MEIV)表征49种有机化合物的结构,再采用多元线性回归(MLR)方法建立了相应的QSAR预测模型,最后对所建模型分别进行了内部验证和外部验证.所建模型的复相关系数(R_(cum))、留一法(LOO)交互校验复相关系数(R_(CV))和外部样本校验复相关系数(Q_(ext))分别为0.9415、0.9127和0.9253,证明该模型均具有较高的稳定性和预测能力.
Based on the quantitative structure-activity correlation (QSAR) principle, the intrinsic quantitative relationship between the structure of 49 organic compounds and the tadpole anesthetic activity was studied.At first, the structures of 49 organic compounds were characterized by molecular electronegativity interaction vector (MEIV) , And then use the multiple linear regression (MLR) method to establish the corresponding QSAR prediction model, and finally verify the internal and external validation of the model.Experiment (R cum, LOO), the correlation coefficients (R_ (CV)) and the Q_ (ext) of the cross validation were 0.9415, 0.9127 and 0.9253, respectively. The results show that the model has high stability and predictive ability.