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...

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Vydané v:	Journal of chemical information and modeling Ročník 63; číslo 22; s. 7011
Hlavní autori:	Wu, Yanling, Li, Kun, Li, Menglong, Pu, Xuemei, Guo, Yanzhi
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 27.11.2023
Predmet:	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
On-line prístup:	Zistit podrobnosti o prístupe
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