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

Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (1): 60.

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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. 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

Abstract

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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WANG Xia, YUAN Man-Xue, LAI Cheng-Ming, LIU Jie, LI Zheng-Ming. 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[J]. Chem. J. Chinese Universities, 1997, 18(1): 60.

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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

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