eMolTox: prediction of molecular toxicity with confidence.
basic_science · Level V
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- Record sourced from PubMed, PMID 29522123.
- Also identified by DOI 10.1093/bioinformatics/bty135.
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Abstract
In this work, we present eMolTox, a web server for the prediction of potential toxicity associated with a given molecule. A total of 174 toxicology-related in vitro/vivo experimental datasets were used for model construction and Mondrian conformal prediction was used to estimate the confidence of the resulting predictions. Toxic substructure analysis is also implemented in eMolTox. eMolTox predicts and displays a wealth of information of potential molecular toxicities for safety analysis in drug development. The eMolTox Server is freely available for use on the web at http://xundrug.cn/moltox. Supplementary data are available at Bioinformatics online.
Medical subject headings
- Software
- Toxicology