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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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Principais autores: Malgorzata Natalia Drwal, Vishal Babu Siramshetty, Priyanka eBanerjee, Andrean eGoede, Robert ePreissner, Mathias eDunkel
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2015-07-01
coleção:Frontiers in Environmental Science
Assuntos:
machine learning
molecular similarity
Molecular fingerprints
Toxicity prediction
Tox21 Data Challenge 2014
Acesso em linha:http://journal.frontiersin.org/Journal/10.3389/fenvs.2015.00054/full
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