径基函数-自适应偏最小二乘回归方法辅助含硫苯衍生物分子设计  

RBF-APLSR is employed to design the substituted aromatic sulfur derivatives molecular structure

作　　者：颜学峰[1] 赵伟祥 

机构地区：[1]华东理工大学自动化研究所 [2]Department of Chemical Engineering and Center for Air Resources Engineering and Science,Clarkson University,Potsdam,NY 13699-5708,USA

出　　处：《计算机与应用化学》2006年第9期801-805,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金(20506003);教育部科学技术研究重点项目(106073);上海科技启明星项目(04QMX1433)

摘　　要：针对药物构效关系呈非线性的特征,提出一种径基函数(radial basis function,RBF)-自适应偏最小二乘回归(adaptive partial least squares regression,APLSR)相结合的建模方法。该组合方法应用RBF实现自变量非线性变换,应用APLSR方法消除非线性变换后输出变量间存在的复共线性,并以模型的预报能力为目标,自适应地确定PLSR模型的最佳隐变量个数,从而获得预报性能良好的模型。本文将RBF-APLSR方法应用于含硫苯衍生物的定量构效关系建模,取得了令人满意的效果,其预报精度高于PLSR方法。There usually exist the nonlinear quantitative structure-activity relationships （QSAR） of drug and the significant correlation among structure parameters of the drug. Sometimes, the multicollinearity is even formed among the structure parameters. A novel modeling method integrating the radical basis function （RBF） with adaptive partial least squares regression （ APLSR）, which can describe complex nonlinear system, was proposed. Firstly, the method applies RBF to carry out the nonlinear transformation for independent variables. Secondly, APLSR is applied to remove the correlation among the nonlinear transformed variables and the optimal number of latent variables is obtained by APLSR according to the predicting correctness of the model. Further, RBF-APLSR was applied to model QSAR of the substituted aromatic sulfur derivatives. Satisfactory results were obtained.

关 键 词：径基函数 自适应 偏最小二乘回归 含硫苯衍生物 定量构效关系 

分 类 号：TP183[自动化与计算机技术—控制理论与控制工程]