用数值遗传算法改进非线性PLS法进行构效关系研究

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。

Nonlinear PLS Improved by Numeric Genetic Algorithm for QSAR Modelling

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.