Discovering NDM-1 inhibitors using molecular substructure embeddings representations

Discovering NDM-1 inhibitors using molecular substructure embeddings representations

NDM-1 (New-Delhi-Metallo-β-lactamase-1) is an enzyme developed by bacteria that is implicated in bacteria resistance to almost all known antibiotics. In this study, we deliver a new, curated NDM-1 bioactivities database, along with a set of unifying rules for managing different activity properties a...

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Bibliographic Details
Main Authors: Papastergiou Thomas, Azé Jérôme, Bringay Sandra, Louet Maxime, Poncelet Pascal, Rosales-Hurtado Miyanou, Vo-Hoang Yen, Licznar-Fajardo Patricia, Docquier Jean-Denis, Gavara Laurent
Format: Article
Language:English
Published: De Gruyter 2023-07-01
Series:Journal of Integrative Bioinformatics
Subjects:
drug discovery
machine learning
multiple instance learning
ndm-1 inhibitors
Online Access:https://doi.org/10.1515/jib-2022-0050

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