toxFlow: A Web-Based Application for Read-Across Toxicity Prediction Using Omics and Physicochemical Data

被引:22
|
作者
Varsou, Dimitra-Danai [1 ]
Tsiliki, Georgia [1 ]
Nymark, Penny [2 ,3 ]
Kohonen, Pekka [2 ,3 ]
Grafstrom, Roland [2 ,3 ]
Sarimveis, Haralambos [1 ]
机构
[1] Natl Tech Univ Athens, Sch Chem Engn, Athens 15780, Greece
[2] Karolinska Inst, Inst Environm Med, SE-17177 Stockholm, Sweden
[3] Misvik Biol Oy, Turku 20520, Finland
关键词
NANO-QSAR; CYTOTOXICITY; NANOMATERIALS; GOLD;
D O I
10.1021/acs.jcim.7b00160
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
We present toxFlow, a web application developed for enrichment analysis of omics data coupled with read-across toxicity prediction. A sequential analysis workflow is suggested where users can filter omics data using enrichment scores and incorporate their findings into a correlation-based read-across technique for predicting the toxicity of a substance based on its analogs. Either embedded or in-house gene signature libraries can be used for enrichment analysis. The suggested approach can be used for toxicity prediction of diverse chemical entities; however, this article focuses on the multiperspective characterization of nanoparticles and selects their neighbors based on both physicochemical and biological similarity criteria. In addition, visualization options are offered to interactively explore correlation patterns in the data, whereas results can be exported for further analysis. toxFlow is accessible at http://147.102.86.129:3838/toxflow.
引用
收藏
页码:543 / 549
页数:7
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