Molecular similarity-based predictions of the Tox21 screening outcome

Molecular similarity-based predictions of the Tox21 screening outcome

To assess the toxicity of new chemicals and drugs, regulatory agencies require in vivo testing for many toxic endpoints, resulting in millions of animal experiments conducted each year. However, following the Replace, Reduce, Refine (3R) principle, the development and optimization of alternative met...

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Bibliographic Details
Main Authors: Malgorzata Natalia Drwal, Vishal Babu Siramshetty, Priyanka eBanerjee, Andrean eGoede, Robert ePreissner, Mathias eDunkel
Format: Article
Language:English
Published: Frontiers Media S.A. 2015-07-01
Series:Frontiers in Environmental Science
Subjects:
machine learning
molecular similarity
Molecular fingerprints
Toxicity prediction
Tox21 Data Challenge 2014
Online Access:http://journal.frontiersin.org/Journal/10.3389/fenvs.2015.00054/full

Internet

http://journal.frontiersin.org/Journal/10.3389/fenvs.2015.00054/full

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