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连接树方法在吡啶类化合物pK_a值预测中的应用
Application of Tree Structured Fingerprint to the Prediction of pK_a of Pyridine Derivatives
【摘要】 将连接树的方法应用到吡啶类化合物 p Ka 值的预测中 ,并将该方法计算出的参数与量子化学参数相结合 .变量的两两相关性检验结果表明 ,所选择的 1 0个参数相关性较小 ,同时用交叉验证方法所得到的结果表明 ,所构造的多元回归模型十分稳定 .通过人工神经网法对回归模型进一步优化 ,得到满意的结果 .
【Abstract】 For the prediction of pK_a of pyridine derivatives,the combinations of the parameters by using the method of tree structured fingerprint and the quantum-chemical parameters was performed. The results of the cross-correlation among the selected ten parameters showed that they possessed low correlations. And the results of the cross-validation method indicated that the multiple linear regression model was very steady. Furthermore,the pK_a values were estimated by using artificial neural networks. [WT5HZ]
【关键词】 定量构效关系;
连接树方法;
吡啶类化合物;
pKa值;
人工神经网;
【Key words】 Quantitative structure-property relationship; Tree structured fingerprint; Pyridine derivatives; pK_a value; Artificial neural networks;
【Key words】 Quantitative structure-property relationship; Tree structured fingerprint; Pyridine derivatives; pK_a value; Artificial neural networks;
【基金】 国家自然科学基金 (批准号 :2 0 0 770 2 6)资助
- 【文献出处】 高等学校化学学报 ,Chemical Research In Chinese Universities , 编辑部邮箱 ,2004年06期
- 【分类号】O626
- 【被引频次】6
- 【下载频次】93