Naslov
On Reducing Correlations between Topological Indices

Autori
Hollas, Boris ; Gutman, Ivan ; Trinajstić, Nenad

Izvornik
Croatica Chemica Acta (0011-1643) 78 (2005), 4; 489-492

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

Ključne riječi
topological index; QSPR; QSAR; Platt number; connectivity index; Zagreb index

Sažetak
A very large number of molecular-graph-based structure descriptors, the so-called topological indices (TIs), have been proposed in the recent and current chemical literature. Many of these are highly intercorrelated, which makes their application in QSPR and QSAR studies difficult and purposeless. A class of such TIs (including the Platt number, the connectivity index, and the Zagreb indices) has been examined by methods of mathematical statistics and probability theory, and the reasons for their mutual correlation are revealed. The analysis has shown that by a slight modification of these TIs, their mutual correlation can be reduced or completely eliminated. These theoretical inferences have been corroborated by a computer experiment done on a database consisting of over 126000 distinct molecular structures.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA