Consensus docking aid to model the activity of an inhibitor of DNA methyltransferase 1 inspired by de novo design

Consensus docking aid to model the activity of an inhibitor of DNA methyltransferase 1 inspired by de novo design

The structure-activity relationships data available in public databases of inhibitors of DNA methyltransferases (DNMTs), families of epigenetic targets, plus the structural information of DNMT1, enables the development of a robust structure-based drug design strategy to study, at the molecular level...

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Bibliographic Details
Main Authors: Diana L. Prado-Romero, Alejandro Gómez-García, Raziel Cedillo-González, Hassan Villegas-Quintero, Juan F. Avellaneda-Tamayo, Edgar López-López, Fernanda I. Saldívar-González, Ana L. Chávez-Hernández, José L. Medina-Franco
Format: Article
Language:English
Published: Frontiers Media S.A. 2023-12-01
Series:Frontiers in Drug Discovery
Subjects:
consensus scoring
data fusion
De novo design
DNMT
molecular docking
drug discovery
Online Access:https://www.frontiersin.org/articles/10.3389/fddsv.2023.1261094/full

Internet

https://www.frontiersin.org/articles/10.3389/fddsv.2023.1261094/full

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