Attention Mechanism-Based Graph Neural Network Model for Effective Activity Prediction of SARS-CoV-2 Main Protease Inhibitors: Application to Drug Repurposing as Potential COVID-19 Therapy

Compared to drug discovery, drug repurposing provides a time-efficient way to treat coronavirus disease 19 (COVID-19) that is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). SARS-CoV-2 main protease (Mpro) has been proved to be an attractive drug target due to its pivotal inv...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of chemical information and modeling Jg. 63; H. 22; S. 7011
Hauptverfasser:	Wu, Yanling, Li, Kun, Li, Menglong, Pu, Xuemei, Guo, Yanzhi
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States 27.11.2023
Schlagworte:	Antiviral Agents - chemistry COVID-19 COVID-19 Drug Treatment Drug Repositioning Humans Molecular Docking Simulation Molecular Dynamics Simulation Neural Networks, Computer Protease Inhibitors - chemistry SARS-CoV-2
ISSN:	1549-960X, 1549-960X
Online-Zugang:	Weitere Angaben
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!