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

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-acros...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2018-03, Vol.58 (3), p.543-549
Main Authors: Varsou, Dimitra-Danai, Tsiliki, Georgia, Nymark, Penny, Kohonen, Pekka, Grafström, Roland, Sarimveis, Haralambos
Format: Article
Language:English
Subjects:
Algorithms
Analytical chemistry
Biology
Computational Biology - methods
Databases, Factual
Enrichment
Hazardous Substances - toxicity
Humans
Internet
Nanoparticles - toxicity
Organic chemistry
Predictions
Risk Assessment
Sequential analysis
Software
Toxicity
Workflow
Workflow software
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Description
Summary: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.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.7b00160