摘要
In this paper, the molecular connectivity indices and the electronic charge parameters of forty-eight phenol compounds nave been calculated.and applled for studying the relationship between partition coefficients and structure of phenol compounds.The results demonstrate that the properties of compounds can be described better with selective parameters, and the results obtained by neural network are superior to that by multiplle regression.
In this paper, the molecular connectivity indices and the electronic charge parameters of forty-eight phenol compounds nave been calculated.and applled for studying the relationship between partition coefficients and structure of phenol compounds.The results demonstrate that the properties of compounds can be described better with selective parameters, and the results obtained by neural network are superior to that by multiplle regression.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1996年第11期1027-1030,共4页
Acta Physico-Chimica Sinica
关键词
拓扑指数
酚类化合物
神经网络
多元回归分析
Topological indices, Quantitative structure-activity/property relationship, Phenols
