嘧啶(硫)醚类除草剂的非线性QSAR研究

Nonlinear QSAR studies of herbicidal pyrimidinyl(thio) ether derivatives

在进行分子力学和量子化学计算的基础上 ,采用人工神经网络方法对 4 0种嘧啶 (硫 )醚类除草剂进行了非线性 QSAR研究 ,得出了影响它们除草活性的重要特征指标 ,结合量子化学研究结果 。

Using the method of artificial neural network analysis,nonlinear QSAR studies are carried out for herbicidal pyrimidinyl (thio) ethers and as a result,the parameters have importanteffect on their herbicidal activity.Combined with the results of molecular mechanics and quantum chemistry calculations,this paper proposes the initial action model of herbicidal pyrimidinyl (thio) ethers with the receptor,which will play an important role in design and synthesis of novel herbicides.