The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models?

Andrey A Toropov, Alla P Toropova

Research output: Contribution to journalArticle

Abstract

The index of ideality of correlation (IIC) is a new criterion of the predictive potential of quantitative structure-property/activity relationships (QSPRs/QSARs). This IIC is calculated with using of the correlation coefficient between experimental and calculated values of endpoint for the calibration set, with taking into account the positive and negative dispersions between experimental and calculated values. The mutagenicity is well-known important characteristic of substances from ecological point of view. Consequently, the estimation of the IIC for mutagenicity is well motivated. It is confirmed that the utilization of this criterion significantly improves the predictive potential of QSAR models of mutagenicity. The new criterion can be used for other endpoints.

Original languageEnglish
Pages (from-to)31-37
Number of pages7
JournalMutation Research
Volume819
DOIs
Publication statusPublished - Jul 2017

Keywords

  • Endpoint Determination
  • Models, Theoretical
  • Mutagens
  • Quantitative Structure-Activity Relationship
  • Reproducibility of Results
  • Salmonella typhimurium
  • Software
  • Statistics as Topic
  • Journal Article

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