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toxFlow: A Web-Based Application for Read-Across Toxicity Prediction Using Omics and Physicochemical Data
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2017-12-27 00:00:00 , DOI: 10.1021/acs.jcim.7b00160
Dimitra-Danai Varsou 1 , Georgia Tsiliki 1 , Penny Nymark 2, 3 , Pekka Kohonen 2, 3 , Roland Grafström 2, 3 , Haralambos Sarimveis 1
Affiliation  

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.

中文翻译:

toxFlow:基于网络的应用程序,用于通过组学和理化数据进行跨毒性预测

我们介绍了toxFlow,这是一个用于对组学数据进行富集分析并结合交叉毒性预测而开发的Web应用程序。建议使用顺序分析工作流程,用户可以在其中使用富集分数过滤组学数据,并将其发现整合到基于相关性的交叉技术中,以基于其类似物预测物质的毒性。嵌入式或内部基因签名库均可用于富集分析。所建议的方法可用于多种化学实体的毒性预测。然而,本文着重于纳米粒子的多角度表征,并根据理化和生物学相似性标准选择它们的邻居。此外,提供了可视化选项,以交互方式探索数据中的相关模式,而结果可以导出以进行进一步分析。可从http://147.102.86.129:3838/toxflow访问toxFlow。
更新日期:2017-12-27
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