期刊论文

Yuan Zhe-Ming

中文

高等学校化学学报

0251-0790

2008

29

1

95-99

10.3321/j.issn:0251-0790.2008.01.018

国家自然科学基金（批准号:30570351）； 教育部新世纪优秀人才支持计划资助；

本校为第一且通讯机构

为深入认识含氟农药生物活性与其结构之间的关系，建立了理想的QSAR模型，从化合物油水分配系数等7个分子结构描述符出发，基于支持向量回归（SVR）和MSE最小原则，经自动寻找最优核函数和非线性筛选描述符，构建了多个K-最近邻（KNN）预测子模型．再经非线性筛选获得保留子模型，以保留子模型实施组合预测（Multi—KNN—SVR）．33种含氟化合物对5种不同病害生物活性的留一法组合预测结果表明，采用非线性筛选描述符和KNN子模型能有效地提高预测精度，基于多个KNN子模型的非线性组合能进一步提高预测性能．Multi—KNN—SVR组合预测在QSAR以及其它相关预测研究中具有广泛应用前景．

To further understand the quantitative structure-activity relationship (QSAR) of fluorine-containing pesticide and improve the prediction precision of QSAR models, a novel nonlinear combinatorial forecast method named Multi-KNN-SVR, multi-K-nearest neighbor based on support vector regression, was proposed. The novel method includes the following key steps: firstly, seeking the best kernel automatically based on the minimum mean square error (MSE); secondly, screening descriptors nonlinearly by F-test; finally, carrying out the combinatorial forecast with multiple KNN sub-models. Multi-KNN-SVR ...