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The Index of Ideality of Correlation (IIC): model for sweetness

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Monatshefte für Chemie - Chemical Monthly Aims and scope Submit manuscript

Abstract

The prediction of physicochemical and biochemical endpoints related to food, cosmetics, drug discovery, and medicine using computational approaches is relevant to the need of the modern society. The experimental determination of the endpoints is impossible for all necessary substances. The Index of Ideality of Correlation (IIC) is a criterion of predictive potential of a model. The index has been implemented in the CORAL software, which is a tool to build up quantitative structure—activity relationships. In the present work, two models for sweetness potential are built using this software. The first model is built without taking into account the IIC. The second model is built with taking into account the IIC. The results show that the IIC improves the predictive potential. This was confirmed in three computational experiments with random splits of the data related to sweetness into training and validation sets.

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Authors and Affiliations

  1. Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via L. Mangiagalli, 25, 20133, Milan, Italy

    Mariya A. Toropova

  2. 3rd Medical Department, 1st Faculty of Medicine, Charles University in Prague, U Nemocnice 1, 12808, Prague 2, Czech Republic

    Maria Raškova & Ivan Raška Jr.

  3. Department of Environmental Health Science, Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156, Milan, Italy

    Alla P. Toropova

Authors
  1. Mariya A. Toropova
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  2. Maria Raškova
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  3. Ivan Raška Jr.
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  4. Alla P. Toropova
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Corresponding author

Correspondence to Alla P. Toropova.

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Toropova, M.A., Raškova, M., Raška, I. et al. The Index of Ideality of Correlation (IIC): model for sweetness. Monatsh Chem 150, 617–623 (2019). https://doi.org/10.1007/s00706-019-2368-2

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  • DOI: https://doi.org/10.1007/s00706-019-2368-2

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