Calculation of topological molecular descriptors based on degrees of vertices (CROSBI ID 681649)
Prilog sa skupa u zborniku | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Bojović, Viktor ; Lučić, Bono ; Bešlo, Drago ; Skala, Karolj ; Trinajstić, Nenad
engleski
Calculation of topological molecular descriptors based on degrees of vertices
Topological molecular descriptor is calculated by a mathematical procedure from the structure of chemical compounds represented by a molecular graph, containing information about their structural characteristics [1]. There are many defined topological descriptors in literature which transform specific chemical information into useful numerical values that have been used for correlation of structuredescriptors with various physico-chemical properties[2]. Among the first topological descriptors that accelerate further development of the field are M1 and M2 indices introduced by Gutman and Trinajstić in 1972 [3] (later named Zagreb indices). Vertices of a molecular graph represent atoms and edges connecting vertices of a graph represent carbon-carbon (or nonhydrogen) chemical bonds. The total number of edges connecting one vertex with its (first) neighbour carbon vertices corresponds to valence of that atom with other carbons within a molecule. One of the largest classes of topological descriptors is the one based on the analysis of vertex degrees of a molecular graph[4]. Starting from electronic version of chemical structures we will develop and optimize an application for calculation of different vertex-degree-based topological descriptors, which is made available for free use to the research community at http://meteo2.irb.hr/indexer.
topological molecular descriptor ; vertex- degree ; molecular graph ; structural information ; Zagreb indices ; modified indices, M1 ; M2 ; web server
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o prilogu
283-286.
2019.
objavljeno
10.23919/MIPRO.2019.8757128
Podaci o matičnoj publikaciji
Proceedings of the International Convention MIPRO
2623-8764
Podaci o skupu
MIPRO 2019
predavanje
20.05.2019-24.05.2019
Opatija, Hrvatska
Povezanost rada
Informacijske i komunikacijske znanosti, Interdisciplinarne prirodne znanosti, Kemija