Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers.
artificial intelligence
free energy predictions
machine learning
molecular dynamics
novel drug design
Journal
Interface focus
ISSN: 2042-8898
Titre abrégé: Interface Focus
Pays: England
ID NLM: 101531990
Informations de publication
Date de publication:
06 Dec 2021
06 Dec 2021
Historique:
accepted:
07
09
2021
entrez:
27
12
2021
pubmed:
28
12
2021
medline:
28
12
2021
Statut:
epublish
Résumé
The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules to shortlist lead compounds for antiviral drug development. New opportunities to accelerate drug discovery lie at the interface between machine learning methods, in this case, developed for linear accelerators, and physics-based methods. The two
Identifiants
pubmed: 34956592
doi: 10.1098/rsfs.2021.0018
pii: rsfs20210018
pmc: PMC8504892
doi:
Types de publication
Journal Article
Langues
eng
Pagination
20210018Informations de copyright
© 2021 The Authors.
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