Arid
DOI10.1080/1062936X.2013.792874
Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones
Nelms, M. D.1; Cronin, M. T. D.1; Schultz, T. W.2; Enoch, S. J.1
通讯作者Enoch, S. J.
来源期刊SAR AND QSAR IN ENVIRONMENTAL RESEARCH
ISSN1062-936X
EISSN1029-046X
出版年2013
卷号24期号:9页码:695-709
英文摘要

This study outlines how a combination of in chemico and Tetrahymena pyriformis data can be used to define the applicability domain of selected structural alerts within the profilers of the OECD QSAR Toolbox. Thirty-three chemicals were profiled using the OECD and OASIS profilers, enabling the applicability domain of six structural alerts to be defined, the alerts being: epoxides, lactones, nitrosos, nitros, aldehydes and ketones. Analysis of the experimental data showed the applicability domains for the epoxide, nitroso, aldehyde and ketone structural alerts to be well defined. In contrast, the data showed the applicability domains for the lactone and nitro structural alerts needed modifying. The accurate definition of the applicability domain for structural alerts within in silico profilers is important due to their use in the chemical category in predictive and regulatory toxicology. This study highlights the importance of utilizing multiple profilers in category formation.


英文关键词in chemico structural alerts applicability domain electrophilic reaction chemistry category formation OECD QSAR Toolbox
类型Article
语种英语
国家England ; USA
收录类别SCI-E
WOS记录号WOS:000322946400001
WOS关键词SKIN SENSITIZATION ; AQUATIC TOXICITY ; READ-ACROSS ; REACTIVITY ; PREDICTION ; RELEVANT ; MODEL
WOS类目Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications ; Environmental Sciences ; Mathematical & Computational Biology ; Toxicology
WOS研究方向Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology
资源类型期刊论文
条目标识符http://119.78.100.177/qdio/handle/2XILL650/179864
作者单位1.Liverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, England;
2.Univ Tennessee, Coll Vet Med, Knoxville, TN USA
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Nelms, M. D.,Cronin, M. T. D.,Schultz, T. W.,et al. Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones[J],2013,24(9):695-709.
APA Nelms, M. D.,Cronin, M. T. D.,Schultz, T. W.,&Enoch, S. J..(2013).Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones.SAR AND QSAR IN ENVIRONMENTAL RESEARCH,24(9),695-709.
MLA Nelms, M. D.,et al."Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones".SAR AND QSAR IN ENVIRONMENTAL RESEARCH 24.9(2013):695-709.
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