投影边缘在硝基苯类化合物构效关系研究中的应用

Applications of the Periphery of Projection in Studies of the Quantitative Structure-activity Relationship of Nitrobenzenes

在三维投影的基础上 ,对投影的边缘进行了描述 ,并以其进行了定量结构活性相关研究 .实验结果表明 ,与 Am指数、指示变量和量化参数相结合 ,可使其数学模型得到明显提高 .通过人工神经网络对硝基苯类化合物的毒性进行预测 ,结果令人满意 .

In this paper, the periphery of projection of a molecule is described based on three-dimensional projection, and the new invariable was used for quantitative structure-activity relationship studies. Much better results were obtained, if Am indexes, indicated index and quantum-chemical parameters were combined with the new index. If on the new parameter, periphery of projection of a molecule, the correlation coefficient is 0.939; whereas the correlation coefficient is 0.954 because the addition of the new index. Artificial neural networks were performed to predict the toxicity of nitrobenzenes, and the satisfactory result, the correlation coefficient of 0.986, were achieved.