Index of Ideality of Correlation: new possibilities to validate QSAR: a case study

被引：57
|
作者：
Toropov, Andrey A. [1 ]
Carbo-Dorca, Ramon [2 ,3 ]
Toropova, Alla P. [1 ]
机构：
[1] IRCCS Ist Ric Farmacol Mario Negri, Dept Environm Hlth Sci, Lab Environm Chem & Toxicol, Via La Masa 19, I-20156 Milan, Italy
[2] Univ Girona, SQQM CERT, Campus Montilivi, Girona 17071, Spain
[3] Univ Girona, Inst Computat Chem & Catalysis, Campus Montilivi, Girona 17071, Spain
来源：
STRUCTURAL CHEMISTRY | 2018年 / 29卷 / 01期
关键词：
Toxicity; Fathead minnow; Index of Ideality of Correlation; QSAR; Monte Carlo method; CORAL software; RANDOM EVENT; ACUTE TOXICITY; MODELS; PREDICTION; RETENTION; CRITERION; QSPR;
D O I：
10.1007/s11224-017-0997-9
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
New criterion of the predictive potential of quantitative structure - property/activity relations (QSPRs/QSARs) named Index of Ideality of Correlation (IIC) is suggested. This criterion is calculated using the correlation coefficient between experimental and calculated values of an endpoint for the calibration set, taking into account positive and negative differences between experimental and calculated values of the endpoint. Using this criterion improves the predictive potential of QSAR models of toxicity towards fathead minnow (Pimephales promelas). Comparison of IIC with other metrics of predictive potential shows that (i) the IIC is not identic to other metrics; and (ii) the IIC seems more reliable criterion at least for examined data on toxicity towards fathead minnow.
引用
收藏
页码：33 / 38
页数：6
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