Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

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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....

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Detalles Bibliográficos
Autores principales: Bhati, Agastya P, Wan, Shunzhou, Alfè, Dario, Clyde, Austin R, Bode, Mathis, Tan, Li, Titov, Mikhail, Merzky, Andre, Turilli, Matteo, Jha, Shantenu, Highfield, Roger R, Rocchia, Walter, Scafuri, Nicola, Succi, Sauro, Kranzlmüller, Dieter, Mathias, Gerald, Wifling, David, Donon, Yann, Di Meglio, Alberto, Vallecorsa, Sofia, Ma, Heng, Trifan, Anda, Ramanathan, Arvind, Brettin, Tom, Partin, Alexander, Xia, Fangfang, Duan, Xiaotan, Stevens, Rick, Coveney, Peter V
Lenguaje:eng
Publicado: 2021
Materias:
Computing and Computers
Acceso en línea:https://dx.doi.org/10.1098/rsfs.2021.0018
http://cds.cern.ch/record/2807914

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