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-r...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.展开更多
一组双变量资料呈非直线关系而其总体的数学形式尚未确定时,可以用几个不同的方程进行拟合,通过比较其拟合优度,进行选择。如果两方程回归自由度相等,通常采用 F 检验,假设两个剩余方差(即估计误差均方)相等,统计量 F 值计算按两方程剩...一组双变量资料呈非直线关系而其总体的数学形式尚未确定时,可以用几个不同的方程进行拟合,通过比较其拟合优度,进行选择。如果两方程回归自由度相等,通常采用 F 检验,假设两个剩余方差(即估计误差均方)相等,统计量 F 值计算按两方程剩余平方和(l_(剩余))展开更多
文摘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.
