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The Use of Topological Indices in QSAR and QSPR Modeling

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Advances in QSAR Modeling

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 24))

Abstract

Topological indices (TIs) are numerical representations of the topology of a molecule, and are calculated from the heavy atom graphical depiction of the molecule. One of the first TIs was that of Wiener in 1947, who showed that his index correlated well with the boiling points of alkanes. There are now many different TIs available, and many of them are discussed in this chapter, with respect largely to their use as descriptors in QSAR/QSPR modeling. Three types in particular stand out, molecular connectivities developed by Randić and Kier and Hall, electrotopological state (E-state) values developed by Kier and Hall, and information content indices developed by Basak and co-workers. New TIs are still appearing, despite some criticism that there are already too many types of TI, that they are difficult of interpretation, and that they are inferior to physicochemical descriptors in modeling.

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  1. School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, UK

    John C. Dearden

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    Kunal Roy

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Dearden, J.C. (2017). The Use of Topological Indices in QSAR and QSPR Modeling. In: Roy, K. (eds) Advances in QSAR Modeling. Challenges and Advances in Computational Chemistry and Physics, vol 24. Springer, Cham. https://doi.org/10.1007/978-3-319-56850-8_2

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