摘要
Generalized correlative index (GCI) is a novel user-oriented descriptor for molecular structural representation.By defining generalized correlative function (GCF), property correlative parameters (PCPs) and distance-relational function (DRF), GCI is based on molecular topological pattern and mode of apex connection and is able to perform self-adaptation and regulation in actual problems, thus possessing more extensive applications and superior correlation with properties.Applying this index to normal boiling point (NBP) of three classes of organic compounds, the resultant QSPR models all have their correlative coefficients R_ cum above 0.99.It shows that GCI is superior in selecting molecular structures and correlating with molecular properties.
Generalized correlative index （GCI） is a novel user-oriented descriptor for molecular structural representation. By defining generalized correlative function （GCF）, property correlative parameters （PCPs） and distancerrelational function （DRF）, GCI is based on molecular topological pattern and mode of apex connection and is able to perform self-adaptation and regulation in actual problems, thus possessing more extensive applications and superior correlation with properties. Applying this index to normal boiling point （NBP） of three classes of organic compounds, the resultant QSPR models all have their correlative coefficients Rcom above 0.99. It shows that GCI is superior in selecting molecular structures and correlating with molecular properties.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2006年第12期2812-2815,共4页
CIESC Journal
基金
国家"春晖计划"教育部启动基金项目(99-1-4)
重庆市应用基础研究基金项目(01-3-6)
重庆大学创新基金项目(03-5-6)~~
关键词
广义相关指数
定量构性关系
常压沸点
generalized correlative index
quantitative structure property relationship
normal boiling point
