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Bond Additive Modelling 1. Adriatic Indices (CROSBI ID 179814)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Vukičević, Damir ; Gašperov, Marija Bond Additive Modelling 1. Adriatic Indices // Croatica chemica acta, 83 (2010), 3; 243-260

Podaci o odgovornosti

Vukičević, Damir ; Gašperov, Marija

engleski

Bond Additive Modelling 1. Adriatic Indices

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.

bond additive modeling ; molecular descriptor ; Adriatic indices

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Podaci o izdanju

83 (3)

2010.

243-260

objavljeno

0011-1643

1334-417X

Povezanost rada

Matematika, Kemija

Poveznice
Indeksiranost