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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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Publicat a:J Chem Inf Model
Autors principals: Garcia de Lomana, Marina, Morger, Andrea, Norinder, Ulf, Buesen, Roland, Landsiedel, Robert, Volkamer, Andrea, Kirchmair, Johannes, Mathea, Miriam
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2021
Accés en línia: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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