dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors

dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors

Therapeutic strategies for Alzheimer’s disease (AD) often involve inhibiting acetylcholinesterase (AChE), underscoring the need for novel inhibitors with high selectivity and minimal side effects. A detailed analysis of the protein-ligand pharmacophore dynamics can facilitate this. In this study, we...

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Bibliographic Details
Main Authors: Yasser Hayek-Orduz, Dorian Armando Acevedo-Castro, Juan Sebastián Saldarriaga Escobar, Brandon Eli Ortiz-Domínguez, María Francisca Villegas-Torres, Paola A. Caicedo, Álvaro Barrera-Ocampo, Natalie Cortes, Edison H. Osorio, Andrés Fernando González Barrios
Format: Article
Language:English
Published: Frontiers Media S.A. 2025-02-01
Series:Frontiers in Chemistry
Subjects:
docking
MD simulations
pharmacophore
acetylcholinesterase
machine learning
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2025.1479763/full
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