高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (1): 60.

• 论文 • 上一篇    下一篇

应用分子图形学、分子力学、量子化学及静电势研究农药分子结构与性能关系(Ⅸ)──结构参数及计算方法的选择对提高磺酰脲类除草剂活性预报准确性的影响

王霞1, 袁满雪1, 赖城明1, 刘洁2, 李正名2   

  1. 1. 南开大学元素有机化学国家重点实验室化学系, 天津, 300071;
    2. 南开大学元素有机化学研究所
  • 收稿日期:1996-04-24 出版日期:1997-01-24 发布日期:1997-01-24
  • 通讯作者: 赖城明.
  • 作者简介:王霞, 女, 24岁.博士研究生.
  • 基金资助:

    国家自然科学基金

Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅸ)─Effect of Selecting Structural Parameters and Calculating Methods on Improving the Acc

WANG Xia1, YUAN Man-Xue1, LAI Cheng-Ming1, LIU Jie2, LI Zheng-Ming2   

  1. 1. National Key Laborafory of Element-Organic Chemistry, Department of Chemistry, Nankai University, Tianjin, 300071;
    2. Elemento-Organic Chemistry Institute, Nankai University
  • Received:1996-04-24 Online:1997-01-24 Published:1997-01-24

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摘要： 重点讨论对提高磷酰脲类除草剂分子活性预报准确性有明显影响的两方面因素──结构参数的选择和计算方法的应用.在选择结构参数时兼顾分子的局部活性基团效应和分子的整体性质,并运用了最优化计算方法──人工神经网络方法(ANN).所得预报结果与实验值吻合较好(预测均方误差msc＝0.073),远优于多元回归所得的结果(msc＝0.82).

关键词: 磺酰脲类除草剂, 活性, 结构参数, 人工神经网络方法

Abstract: In this paper, we discussed mainly two sldes of factors-structural parameters and calculating methods, which improved the accuracy of forecasting activities on sulfony-lure a molecules.When selecting the structural parameters, we considered not only the radi-cal effect of molecules, but also their characteristics as a whole-the values of conforma-tion difference between the most active molecule and other molecules were computed, and at the same time, we applied the optimum calculating method - Artificial Neural Networks (ANN).Then we calculated the PI50 values of 35 newly synthesized sulfonylurea molecules,which were almost in agreement with experimental data(mse=0.073) and superior to those of multiregression analysis (mse=0.82).

Key words: Sulfonylurea herbicides, Activity, Structural parameters, Artificial neural networks

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