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GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics

[Image: see text] Predicting the structures of metabolites formed in humans can provide advantageous insights for the development of drugs and other compounds. Here we present GLORYx, which integrates machine learning-based site of metabolism (SoM) prediction with reaction rule sets to predict and r...

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Pubblicato in:Chem Res Toxicol
Autori principali: de Bruyn Kops, Christina, Šícho, Martin, Mazzolari, Angelica, Kirchmair, Johannes
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2020
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7887798/
https://ncbi.nlm.nih.gov/pubmed/32786543
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.chemrestox.0c00224
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