Advances in the computational landscape for repurposed drugs against COVID-19.
COVID-19
Computational drug repurposing
Docking and molecular dynamics
SARS-CoV-2
Structure-guided machine learning
Virus–host interaction network analysis
Journal
Drug discovery today
ISSN: 1878-5832
Titre abrégé: Drug Discov Today
Pays: England
ID NLM: 9604391
Informations de publication
Date de publication:
12 2021
12 2021
Historique:
received:
17
03
2021
revised:
30
04
2021
accepted:
26
07
2021
pubmed:
3
8
2021
medline:
15
12
2021
entrez:
2
8
2021
Statut:
ppublish
Résumé
The COVID-19 pandemic has caused millions of deaths and massive societal distress worldwide. Therapeutic solutions are urgently needed, but de novo drug development remains a lengthy process. One promising alternative is computational drug repurposing, which enables the prioritization of existing compounds through fast in silico analyses. Recent efforts based on molecular docking, machine learning, and network analysis have produced actionable predictions. Some predicted drugs, targeting viral proteins and pathological host pathways are undergoing clinical trials. Here, we review this work, highlight drugs with high predicted efficacy and classify their mechanisms of action. We discuss the strengths and limitations of the published methodologies and outline possible future directions. Finally, we curate a list of COVID-19 data portals and other repositories that could be used to accelerate future research.
Identifiants
pubmed: 34339864
pii: S1359-6446(21)00335-4
doi: 10.1016/j.drudis.2021.07.026
pmc: PMC8323501
pii:
doi:
Substances chimiques
Antiviral Agents
0
Types de publication
Journal Article
Research Support, N.I.H., Extramural
Review
Langues
eng
Sous-ensembles de citation
IM
Pagination
2800-2815Subventions
Organisme : NIAID NIH HHS
ID : U19 AI117873
Pays : United States
Informations de copyright
Copyright © 2021 Elsevier Ltd. All rights reserved.
Déclaration de conflit d'intérêts
Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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