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Structural Chemistry

, Volume 30, Issue 5, pp 1677–1683 | Cite as

QSAR as a random event: criteria of predictive potential for a chance model

  • Andrey A. Toropov
  • Alla P. ToropovaEmail author
Review Article

Abstract

The CORAL software (http://www.insilico.eu/coral) was suggested as a tool to build up quantitative structure–property/activity relationships (QSPRs/QSARs). This software is based on conception “a QSPR/QSAR model should be interpreted as a random event.” This is reflection of fact: different distributions into the training set (substances involved in modeling process) and the validation set (substances, which are not known at the moment of the modeling process) give models with significant dispersion in the statistical quality of the QSPR/QSAR. Results of experiments with the software and possible ways of further improvement of this software are discussed. The most attractive new ways to estimate predictive potential of the CORAL model seem to be the following ones: (i) index of ideality of correlation and (ii) correlation contradiction index. These can be also proposed as criteria of predictive potential for arbitrary QSPR/QSAR.

Keywords

QSPR/QSAR Monte Carlo method Random event Index of ideality of correlation Correlation contradiction index Validation CORAL software 

Notes

Acknowledgements

The authors express gratitude to the administration of Istituto di Ricerche Farmacologiche Mario Negri for possibility to carry out this research.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science (Dipartimento: Ambiente e Salute)Istituto di Ricerche Farmacologiche Mario Negri IRCCSMilanItaly

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