高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (6): 854.

• 论文 • 上一篇    下一篇

用数值遗传算法改进非线性PLS法进行构效关系研究

何梅, 李通化, 丛培盛   

  1. 同济大学化学系, 上海, 200092
  • 收稿日期:1996-07-03 出版日期:1997-06-24 发布日期:1997-06-24
  • 通讯作者: 李通化.
  • 作者简介:何梅, 女, 24岁, 硕士研究生.
  • 基金资助:

    国家自然科学基金

Nonlinear PLS Improved by Numeric Genetic Algorithm for QSAR Modelling

HE Mei, LI Tong-Hua, CONG Pei-Sheng   

  1. Department of Chemistry, Tongji University, Shanghai, 200092
  • Received:1996-07-03 Online:1997-06-24 Published:1997-06-24

PDF (PC)

被引次数

30

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.

关键词: 构效关系, 非线性偏最小二乘法, 数值遗传算法

Abstract: Amethod-numeric genetic algorithm (NGA) combined with nonlinear PLS (NPLS) is proposed in this paper. NPLSis 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

Key words: Quantitative structure-activity relationship, Nonlinear PLS, Numeric genetic algorithm

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