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Bond Additive Modeling 1. Adriatic Indices

Damir Vukičević ; Faculty of Natural Sciences and Mathematics, University of Split, Nikole Tesle 12, HR-21000 Split, Croatia
Marija Gašperov ; Faculty of Natural Sciences and Mathematics, University of Split, Nikole Tesle 12, HR-21000 Split, Croatia


Puni tekst: engleski pdf 1.455 Kb

str. 243-260

preuzimanja: 1.109

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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 the
computer 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.

Ključne riječi

molecular descriptor, molecular index, QSAR, QSPR, algorithm

Hrčak ID:

62202

URI

https://hrcak.srce.hr/62202

Posjeta: 1.737 *