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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| Published in | Bioinformatics Vol. 34; no. 14; pp. 2508 - 2509 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
England
Oxford University Press
15.07.2018
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| Subjects | |
| Online Access | Get full text |
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| Abstract | 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. |
|---|---|
| AbstractList | 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. 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. |
| Author | Zoufir, Azedine Bender, Andreas Svensson, Fredrik Ji, Changge |
| Author_xml | – sequence: 1 givenname: Changge surname: Ji fullname: Ji, Changge email: chicago.ji@gmail.com organization: Shanghai Engineering Research Center for Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China – sequence: 2 givenname: Fredrik surname: Svensson fullname: Svensson, Fredrik organization: Department of Chemistry, Center for Molecular Informatics, Cambridge, UK – sequence: 3 givenname: Azedine surname: Zoufir fullname: Zoufir, Azedine organization: Department of Chemistry, Center for Molecular Informatics, Cambridge, UK – sequence: 4 givenname: Andreas surname: Bender fullname: Bender, Andreas email: ab454@cam.ac.uk organization: Department of Chemistry, Center for Molecular Informatics, Cambridge, UK |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/29522123$$D View this record in MEDLINE/PubMed |
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| Cites_doi | 10.1021/ci5001168 10.1021/acs.chemrestox.5b00407 10.1038/nrd4309 10.1093/toxsci/kfu234 |
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| Copyright | The Author(s) 2018. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com 2018 |
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| References | Pedregosa (2023012713011982700_bty135-B7) 2011; 12 Knudsen (2023012713011982700_bty135-B3) 2015; 143 Landrum (2023012713011982700_bty135-B4) 2006 Norinder (2023012713011982700_bty135-B6) 2014; 54 Shafer (2023012713011982700_bty135-B8) 2008; 9 Blomme (2023012713011982700_bty135-B1) 2016; 29 Cook (2023012713011982700_bty135-B2) 2014; 13 Linusson (2023012713011982700_bty135-B5) 2017 |
| References_xml | – volume: 54 start-page: 1596 year: 2014 ident: 2023012713011982700_bty135-B6 article-title: Introducing conformal prediction in predictive modeling. A transparent and flexible alternative to applicability domain determination publication-title: J. Chem. Inform. Model doi: 10.1021/ci5001168 contributor: fullname: Norinder – volume: 12 start-page: 2825 year: 2011 ident: 2023012713011982700_bty135-B7 article-title: Scikit-learn: machine learning in Python publication-title: J. Mach. Learn. Res contributor: fullname: Pedregosa – volume: 29 start-page: 473 year: 2016 ident: 2023012713011982700_bty135-B1 article-title: Toxicology strategies for drug discovery: present and future publication-title: Chem. Res. Toxicol doi: 10.1021/acs.chemrestox.5b00407 contributor: fullname: Blomme – volume: 13 start-page: 419 year: 2014 ident: 2023012713011982700_bty135-B2 article-title: Lessons learned from the fate of AstraZeneca's drug pipeline: a five-dimensional framework publication-title: Nat. Rev. Drug Discov doi: 10.1038/nrd4309 contributor: fullname: Cook – volume: 143 start-page: 256 year: 2015 ident: 2023012713011982700_bty135-B3 article-title: FutureTox II: in vitro data and in silico models for predictive toxicology publication-title: Toxicol. Sci doi: 10.1093/toxsci/kfu234 contributor: fullname: Knudsen – year: 2017 ident: 2023012713011982700_bty135-B5 contributor: fullname: Linusson – year: 2006 ident: 2023012713011982700_bty135-B4 contributor: fullname: Landrum – volume: 9 start-page: 371 year: 2008 ident: 2023012713011982700_bty135-B8 article-title: A tutorial on conformal prediction publication-title: J. Mach. Learn. Res contributor: fullname: Shafer |
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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... 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... |
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| Title | eMolTox: prediction of molecular toxicity with confidence |
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