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.

Wu, Yanling; Li, Kun; Li, Menglong; Pu, Xuemei; Guo, Yanzhi

Wu, Yanling; Li, Kun; Li, Menglong; Pu, Xuemei; Guo, Yanzhi.

Afiliação

Wu Y; College of Chemistry, Sichuan University, Chengdu 610064, China.
Li K; College of Chemistry, Sichuan University, Chengdu 610064, China.
Li M; College of Chemistry, Sichuan University, Chengdu 610064, China.
Pu X; College of Chemistry, Sichuan University, Chengdu 610064, China.
Guo Y; College of Chemistry, Sichuan University, Chengdu 610064, China.

J Chem Inf Model ; 63(22): 7011-7031, 2023 Nov 27.

Article em En | MEDLINE | ID: mdl-37960886

Assuntos

COVID-19; Humanos; SARS-CoV-2; Antivirais/química; Simulação de Acoplamento Molecular; Reposicionamento de Medicamentos; Tratamento Farmacológico da COVID-19; Inibidores de Proteases/química; Redes Neurais de Computação; Simulação de Dinâmica Molecular

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: COVID-19 Limite: Humans Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google