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Pregled bibliografske jedinice broj: 559382

Časopis

Autori: Vukičević, Damir; Gašperov, Marija
Naslov: Bond Additive Modelling 1. Adriatic Indices
( Bond Additive Modelling 1. Adriatic Indices )
Izvornik: Croatica chemica acta (0011-1643) 83 (2010), 3; 243-260
Vrsta rada: članak
Ključne riječi: bond additive modeling ; molecular descriptor ; Adriatic indices
( bond additive modeling ; molecular descriptor ; Adriatic indices )
Sažetak:
Some of the most famous molecular descriptors are bond additive, i.e. they are calculated as the sum of edge contributions (Randić-type indices, Balaban-type indices, Wiener index and its modifications, Szeged index...). In this paper, the methods of calculations of bond contributions of these descriptors are analyzed. The general concepts are extracted, and based on these concepts a large class of molecular descriptors is defined. These descriptors are named Adriatic indices. An especially interesting subclass of these descriptors consists of 148 discrete Adriatic indices. They are analyzed on the testing sets provided by the International Academy of Mathematical Chemistry, and it has been shown that they have good predictive properties in many cases. They can be easily encoded in thecomputer and it may be of interest to incorporate them in the existing software packages for chemical modeling. It is possible that they could improve various QSAR and QSPR studies.
Projekt / tema: 037-0000000-2779, 177-0000000-0884
Izvorni jezik: eng
Rad je indeksiran u
bazama podataka:
Current Contents Connect (CCC)
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Kategorija: Znanstveni
Znanstvena područja:
Matematika,Kemija
URL Internet adrese: http://hrcak.srce.hr/index.php?show=clanak&id_clanak_jezik=93215
URL cjelovitog teksta:
Google Scholar: Bond Additive Modelling 1. Adriatic Indices
Upisao u CROSBI: vukicevi@pmfst.hr (vukicevi@pmfst.hr), 27. Stu. 2011. u 23:17 sati



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