摘要
将数值遗传算法同非线性PLS结合，改进和完善了非线性PLS，推导了指数、对数、倒数和Sigmoid函数的公式，构造了可以处理多种非线性函数关系的算法，可用于解决复杂的结构与性能相互关系．用该法处理硫代磷酰胺酯类衍生物杀菌作用的构效关系，并与逐步回归和偏最小二乘法作比较，模型的复相关系数R和剩余标准差Sy都较好．
A method-numeric genetic algorithm (NGA ) combined with nonlinear PLS (NPLS) is proposed in this paper. NPLS is improved and the obvious prediction model can be obtained. This algorithm can deal with all kinds of nonlinear function relations. Exponen-tial, logarithmic, reciprocal and sigmoid functional formula are obtained. It is especially suitable to deal with the complicated nonlinear problem-complex structure and property relations. In this paper it is applied to solve the fungicidal activity of aseries of O-ethyl-N-isopropyl phosphoro(thioureido)thioates. It is compared with stepwise regression and PLS.The results of the correlation coefficient (R) and the standard residual (Sy) are all improved.A stable prediction can be obtained. NPLSNGA is proved to be promising in multivariate statistical method for quantitative structure-activity relationship analysis.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第6期854-859,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
构效关系
非线性
偏最小二乘法
数值遗传算法
Quantitative structure-activity relationship, Nonlinear PLS, Numeric genetic algorithm
