1Shanghai Engineering Research Center for Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China2Department of Chemistry, Center for Molecular Informatics, Cambridge, UK3IOTA Pharmaceuticals, St John's Innovation Centre, Cambridge, UK
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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.