Naslov
Calculation of topological molecular descriptors based on degrees of vertices

Autori
Bojović, Viktor ; Lučić, Bono ; Bešlo, Drago ; Skala, Karolj ; Trinajstić, Nenad

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni

Izvornik
Proceedings of the International Convention MIPRO / - , 2019, 283-286

Skup
42nd International Convention on Information and Communication Technology, Electronics and Microelectronics (MIPRO 2019)

Mjesto i datum
Opatija, Hrvatska, 20.05.2019. - 24.05.2019

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
topological molecular descriptor ; vertex- degree ; molecular graph ; structural information ; Zagreb indices ; modified indices ; M1 ; M2 ; web server
(topological molecular descriptor ; vertex- degree ; molecular graph ; structural information ; Zagreb indices ; modified indices, M1 ; M2 ; web server)

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Interdisciplinarne prirodne znanosti, Informacijske i komunikacijske znanosti

POVEZANOST RADA