Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database.

Détails

ID Serval
serval:BIB_4C8B117A4D15
Type
Article: article d'un périodique ou d'un magazine.
Sous-type
Lettre (letter): communication adressée à l'éditeur.
Collection
Publications
Institution
Titre
Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database.
Périodique
ACS medicinal chemistry letters
Auteur⸱e⸱s
Mazzolari A., Afzal A.M., Pedretti A., Testa B., Vistoli G., Bender A.
ISSN
1948-5875 (Print)
ISSN-L
1948-5875
Statut éditorial
Publié
Date de publication
11/04/2019
Peer-reviewed
Oui
Volume
10
Numéro
4
Pages
633-638
Langue
anglais
Notes
Publication types: Journal Article
Publication Status: epublish
Résumé
Even though glucuronidations are the most frequent metabolic reactions of conjugation, both in quantitative and qualitative terms, they have rather seldom been investigated using computational approaches. To fill this gap, we have used the manually collected MetaQSAR metabolic reaction database to generate two models for the prediction of UGT-mediated metabolism, both based on molecular descriptors and implementing the Random Forest algorithm. The first model predicts the occurrence of the reaction and was internally validated with a Matthew correlation coefficient (MCC) of 0.76 and an area under the ROC curve (AUC) of 0.94, and further externally validated using a test set composed of 120 additional xenobiotics (MCC of 0.70 and AUC of 0.90). The second model distinguishes between O- and N-glucuronidations and was optimized by the random undersampling procedure to improve the predictive accuracy during the internal validation, with the recall measure of the minority class increasing from 0.55 to 0.78.
Pubmed
Web of science
Création de la notice
05/05/2019 15:52
Dernière modification de la notice
20/08/2019 15:01
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