Journal of Computer-Aided Molecular Design

, Volume 19, Issue 9, pp 651-660

First online:

Can topological indices transmit information on properties but not on structures?

  • Alexandru T. BalabanAffiliated withTexas A&M University at Galveston Email author 

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A survey of several topological indices (TIs) is provided according to the nature (integers or real numbers) of the local vertex invariants (LOVIs) and of the resulting molecular descriptor (TI). The 1st generation TIs such as the Wiener index when both the LOVIs and the TI are integers have a very high degeneracy. This fact can become an asset for the problem under discussion: when confronted with the “inverse problem” (reverse engineering) such indices lead to a combinatorial explosion of possible solutions. On the other extreme, TIs with very low degeneracy may also offer the possibility to transmit information on properties but not on structures, because they may be too difficult to lend themselves to reverse engineering in a reasonable amount of time. Several such indices are discussed: the novel second-generation index G (derived from the average distance-based connectivity index J in order to include a dependence on graph size and cyclicity), and third-generation indices such as the triplet TI denoted by DN2S(4) or the Kier–Hall index TOTOP. The intercorrelation of these indices is discussed: G is almost linearly-correlated with DN2S(4), and shows a different type of correlation with TOTOP.


Molecular descriptor degeneracy three topological index generations QSAR/QSPR reverse engineering inverse problem