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

被引：108
|
作者：
Toropov, Andrey A. [1 ]
Toropova, Alla P. [1 ]
机构：
[1] IRCCS Ist Ric Farmacol Mario Negri, Via La Masa 19, I-20156 Milan, Italy
来源：
MUTATION RESEARCH-GENETIC TOXICOLOGY AND ENVIRONMENTAL MUTAGENESIS | 2017年 / 819卷
关键词：
QSAR; Predictive potential; Index of ideality of correlation; Mutagenicity; Salmonella typhimurium; CORAL software; ELECTROTOPOLOGICAL STATE INDEXES; HETEROAROMATIC AMINES; QSAR MODELS; OPTIMAL DESCRIPTORS; ORGANIC-COMPOUNDS; ECLECTIC DATA; MUTAGENICITY; VALIDATION; GENOTOXICITY; TOXICITY;
D O I：
10.1016/j.mrgentox.2017.05.008
中图分类号：
Q81 [生物工程学（生物技术）]; Q93 [微生物学];
学科分类号：
071005 ; 0836 ; 090102 ; 100705 ;
摘要：
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.
引用
收藏
页码：31 / 37
页数：7
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