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应用基于分子全息的QSAR方法,对30种雌二醇衍生物与羔羊子宫雌激素受体作用的lgRBA值建立了相关模型,研究了碎片区分参数及碎片长度对模型质量的影响.最佳全息条件下产生的模型的相关系数r2为0.991,交叉验证相关系数q2LOO为0.897.结果表明所建模型具有良好的拟合效果,同时具有较高的预测能力.
The QSAR method based on molecular holography was used to establish a correlation model between the lgRBA values of 30 estradiol derivatives and the estrogen receptor in lambs uterus.The effects of fragment differentiation parameters and fragment length on the model quality were studied.The optimal holographic conditions The correlation coefficient r2 was 0.991 and the cross-validation correlation coefficient q2LOO was 0.897.The results showed that the proposed model had a good fitting effect and a high predictive ability.