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Predictive potential of eigenvalue-based topological molecular descriptors

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Abstract

This study is directed toward assessing the predictive potential of eigenvalue-based topological molecular descriptors. The graph energy, Estrada index, resolvent energy, and the Laplacian energy were tested as parameters for the prediction of boiling points, heats of formation, and octanol/water partition coefficients of alkanes. It was shown that an eigenvalue-based molecular descriptor cannot be individually used for successful prediction of these physico-chemical properties, but the first Zagreb index, the number of zeros in the spectrum and the number of methyl groups must be also involved in the models. Performed statistics show that the models constructed using the Estrada index and resolvent energy are significantly better than ones with the energy of a graph and the Laplacian energy. Such a trend is even more noticeable in the case of octanol/water partition coefficients of alkanes.

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Acknowledgements

This work was supported by the Serbian Ministry of Education, Science and Technological Development (Agreement No. 451-03-68/2020-14/200122).

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Authors and Affiliations

  1. Faculty of Science, University of Kragujevac, P. O. Box 60, 34000, Kragujevac, Serbia

    Izudin Redžepović & Boris Furtula

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  1. Izudin Redžepović
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  2. Boris Furtula
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Correspondence to Boris Furtula.

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Redžepović, I., Furtula, B. Predictive potential of eigenvalue-based topological molecular descriptors. J Comput Aided Mol Des 34, 975–982 (2020). https://doi.org/10.1007/s10822-020-00320-2

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  • DOI: https://doi.org/10.1007/s10822-020-00320-2

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