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
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.
