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

Andrey A Toropov; Alla P Toropova

doi:10.1016/j.mrgentox.2017.05.008

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

Andrey A Toropov, Alla P Toropova

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	31-37
Number of pages	7
Journal	Mutation Research
Volume	819
DOIs	https://doi.org/10.1016/j.mrgentox.2017.05.008
Publication status	Published - 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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10.1016/j.mrgentox.2017.05.008

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title = "The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models?",

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.",

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

author = "Toropov, {Andrey A} and Toropova, {Alla P}",

year = "2017",

month = jul,

doi = "10.1016/j.mrgentox.2017.05.008",

language = "English",

volume = "819",

pages = "31--37",

journal = "Mutation Research - Fundamental and Molecular Mechanisms of Mutagenesis",

issn = "0027-5107",

publisher = "Elsevier",

}

TY - JOUR

T1 - The index of ideality of correlation

T2 - A criterion of predictive potential of QSPR/QSAR models?

AU - Toropov, Andrey A

AU - Toropova, Alla P

PY - 2017/7

Y1 - 2017/7

N2 - 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.

AB - 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.

KW - Endpoint Determination

KW - Models, Theoretical

KW - Mutagens

KW - Quantitative Structure-Activity Relationship

KW - Reproducibility of Results

KW - Salmonella typhimurium

KW - Software

KW - Statistics as Topic

KW - Journal Article

U2 - 10.1016/j.mrgentox.2017.05.008

DO - 10.1016/j.mrgentox.2017.05.008

M3 - Article

C2 - 28622828

VL - 819

SP - 31

EP - 37

JO - Mutation Research - Fundamental and Molecular Mechanisms of Mutagenesis

JF - Mutation Research - Fundamental and Molecular Mechanisms of Mutagenesis

SN - 0027-5107

ER -

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

Abstract

Keywords

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