Integrating Molecular Dynamics, Molecular Docking, and Machine Learning for Predicting SARS-CoV-2 Papain-like Protease Binders

Integrating Molecular Dynamics, Molecular Docking, and Machine Learning for Predicting SARS-CoV-2 Papain-like Protease Binders

Coronavirus disease 2019 (COVID-19) produced devastating health and economic impacts worldwide. While progress has been made in vaccine development, effective antiviral treatments remain limited, particularly those targeting the papain-like protease (PLpro) of SARS-CoV-2. PLpro plays a key role in v...

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Bibliographic Details
Main Authors: Ann Varghese, Jie Liu, Tucker A. Patterson, Huixiao Hong
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Molecules
Subjects:
SARS-CoV-2
papain-like protease
machine learning
molecular docking
molecular dynamics
drug repurposing
Online Access:https://www.mdpi.com/1420-3049/30/14/2985
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