Naslov
Bond Additive Modelling 1. Adriatic Indices

Autori
Vukičević, Damir ; Gašperov, Marija

Izvornik
Croatica chemica acta (0011-1643) 83 (2010), 3; 243-260

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
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.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija

POVEZANOST RADA