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ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities

[Image: see text] Computational methods such as machine learning approaches have a strong track record of success in predicting the outcomes of in vitro assays. In contrast, their ability to predict in vivo endpoints is more limited due to the high number of parameters and processes that may influen...

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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Garcia de Lomana, Marina, Morger, Andrea, Norinder, Ulf, Buesen, Roland, Landsiedel, Robert, Volkamer, Andrea, Kirchmair, Johannes, Mathea, Miriam
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2021
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8317154/
https://ncbi.nlm.nih.gov/pubmed/34153183
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.1c00451
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