eMolTox: prediction of molecular toxicity with confidence

Abstract Summary 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...

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Bibliographic Details
Published inBioinformatics Vol. 34; no. 14; pp. 2508 - 2509
Main Authors Ji, Changge, Svensson, Fredrik, Zoufir, Azedine, Bender, Andreas
Format Journal Article
LanguageEnglish
Published England Oxford University Press 15.07.2018
Subjects
Animals
Carcinogens - toxicity
Humans
Mutagens - toxicity
Software
Toxicology - methods
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Summary:Abstract Summary 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. Availability and implementation The eMolTox Server is freely available for use on the web at http://xundrug.cn/moltox. Supplementary information Supplementary data are available at Bioinformatics online.
ISSN:1367-4803
1460-2059
1367-4811
DOI:10.1093/bioinformatics/bty135