摘要
综述了国内外研究高聚物分子定量构效关系(QSAR)的发展;介绍了研究分子定量构效的3种数学模型的统计方法:逐步多元回归分析法、人工神经网法和偏最小二乘法;重点介绍了多维定量构效关系,同时简要介绍了分子等值面图以及QSAR/QSPR在研究表面活性剂中的应用;最后展望了分子构效的应用前景。
The development about research work on quantitative structure- activity relationship （QSAR） of macromolecular polymers was summarized. Three kinds of mathematical model statistic method （stepwise multivariated linear regression, artificial neural networks and partial least squares） were presented. Multidimentional QSAR was introduced in detail and the molecular contour plot as well as the application of QSAR and quantitative structure and property relationship （QSPR） in the field of surfactants were briefed. The prospective applications in future were mentioned.
出处
《日用化学工业》
CAS
CSCD
北大核心
2006年第5期303-304,305-307,323,共6页
China Surfactant Detergent & Cosmetics
关键词
高聚物
定量结构-性质相关
数学模型
分子等值面图
macromolecule
quantitative structure - property relationship
mathematical model
the molecular compound of contour plot
