Applications of graph theory: Relationship of molecular connectivity index and atomic molecular connectivity index with anti-HSV activity

2001 ◽  
Vol 571 (1-3) ◽  
pp. 147-152 ◽  
Author(s):  
S Gupta ◽  
M Singh ◽  
A.K Madan
Keyword(s):  
Graph Theory ◽  
Connectivity Index ◽  
Molecular Connectivity ◽  
Molecular Connectivity Index ◽  
Relationship Of

scholarly journals Stability prediction of Cu2+, Ni2+ and Zn2+ N-salicylidene-aminoacidato complexes by models based on connectivity index 3 χ v

2014 ◽  
Vol 12 (1) ◽  
pp. 74-79 ◽  
Author(s):  
Ante Miličević ◽  
Nenad Raos
Keyword(s):  
Graph Theory ◽  
Standard Error ◽  
Linear Models ◽  
Molecular Graph ◽  
Connectivity Index ◽  
Stability Prediction ◽  
Molecular Connectivity ◽  
Molecular Connectivity Index ◽  
Indicator Variable ◽  
The Common

AbstractThis paper presents models for the estimation of stability constants (K 1 and β 2) of nickel(II), copper(II) and zinc(II) mono- and bis-complexes with 5 Schiff bases (salicylideneglycine, salicylidenealanine, salicylideneserine, salicylidenephenylalanine, and salicylidenetyrosine). The models were based on the molecular-graph theory and valence molecular connectivity index of the 3rd order, 3χv , derived from it. Univariate linear models were developed for each metal separately, while in the common models for two and three metals, the indicator variable, In, was introduced. The standard error of models for the log K 1 constant was less than 0.12, while for log β 2 models, the S.E. did not exceed 0.14.

Research on Calculation of Molecular Connectivity Index

2013 ◽  
Vol 303-306 ◽  
pp. 2671-2674 ◽  
Author(s):  
Wei Ye Tao ◽  
Lai You Wang ◽  
Guo Quan Huang ◽  
Hua Ying Zhou ◽  
Man Luo
Keyword(s):  
Adjacency Matrix ◽  
Molecular Descriptor ◽  
Connectivity Index ◽  
Molecular Connectivity ◽  
Molecular Connectivity Index ◽  
Ascii File ◽  
Structural Selectivity ◽  
2D And 3D ◽  
3D Topology ◽  
Mol2 Format

Compared to other topological indices, molecular connectivity index has good structural selectivity and correlation.According to the molecule’s 2D and 3D topology file, we conducted research on the mol2 format file to consider how to convert the ASCII file into the adjacency matrix. Based on the adjacency matrix, we analyzed the relevant algorithm to calculate the molecules’ molecular connectivity index through adjacency matrix. As a molecular descriptor, the molecular connectivity index can be used in QSAR.

Correlating the solubility of CO<sub>2</sub> in absorbents with molecular connectivity index

2012 ◽  
Vol 42 (3) ◽  
pp. 297-305
Author(s):  
TieZhi LI ◽  
Hui HU ◽  
ZhiGang TANG ◽  
WeiYang FEI
Keyword(s):  
Connectivity Index ◽  
Molecular Connectivity ◽  
Molecular Connectivity Index
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