Repositioning of 8565 Existing Drugs for COVID-19.
J Phys Chem Lett
; 11(13): 5373-5382, 2020 Jul 02.
Article
en En
| MEDLINE
| ID: mdl-32543196
ABSTRACT
The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected over 7.1 million people and led to over 0.4 million deaths. Currently, there is no specific anti-SARS-CoV-2 medication. New drug discovery typically takes more than 10 years. Drug repositioning becomes one of the most feasible approaches for combating COVID-19. This work curates the largest available experimental data set for SARS-CoV-2 or SARS-CoV 3CL (main) protease inhibitors. On the basis of this data set, we develop validated machine learning models with relatively low root-mean-square error to screen 1553 FDA-approved drugs as well as another 7012 investigational or off-market drugs in DrugBank. We found that many existing drugs might be potentially potent to SARS-CoV-2. The druggability of many potent SARS-CoV-2 3CL protease inhibitors is analyzed. This work offers a foundation for further experimental studies of COVID-19 drug repositioning.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Antivirales
/
Neumonía Viral
/
Inhibidores de Cisteína Proteinasa
/
Infecciones por Coronavirus
/
Reposicionamiento de Medicamentos
Límite:
Humans
Idioma:
En
Revista:
J Phys Chem Lett
Año:
2020
Tipo del documento:
Article
País de afiliación:
Estados Unidos