Scalable HPC & AI Infrastructure for COVID-19 Therapeutics

被引：5

作者：

Lee, Hyungro ^{[1
]}

Merzky, Andre ^{[1
]}

Tan, Li ^{[2
]}

Titov, Mikhail ^{[1
]}

Turilli, Matteo ^{[1
]}

Alfe, Dario ^{[3
]}

Bhati, Agastya ^{[3
]}

Brace, Alex ^{[4
]}

Clyde, Austin ^{[5
]}

Coveney, Peter ^{[3
]}

Ma, Heng ^{[4
]}

Ramanathan, Arvind ^{[4
]}

Stevens, Rick ^{[5
]}

Trifan, Anda ^{[6
]}

Van Dam, Hubertus ^{[2
]}

Wan, Shunzhou ^{[3
]}

Wilkinson, Sean ^{[7
]}

Jha, Shantenu ^{[1
,2
]}

机构：

[1] Rutgers State Univ, Piscataway, NJ 08854 USA

[2] Brookhaven Natl Lab, Upton, NY 11973 USA

[3] UCL, London, England

[4] Argonne Natl Lab, Lemont, IL USA

[5] Univ Chicago, Chicago, IL 60637 USA

[6] Univ Illinois, Champaign, IL USA

[7] Oak Ridge Natl Lab, Knoxville, TN USA

来源：

PROCEEDINGS OF THE PLATFORM FOR ADVANCED SCIENTIFIC COMPUTING CONFERENCE (PASC '21) | 2021年

基金：

欧盟地平线“2020”; 美国能源部;

关键词：

high-performance computing; machine learning; workflows; docking molecular dynamics; free energy estimation; COVID-19; FREE-ENERGY; PREDICTION;

D O I：

10.1145/3468267.3470573

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

COVID-19 has claimed more than 2.7 x 10(6) lives and resulted in over 124 x 10(6) infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss innovations in computational infrastructure and methods that are accelerating and advancing drug design. Specifically, we describe several methods that integrate artificial intelligence and simulation-based approaches, and the design of computational infrastructure to support these methods at scale. We discuss their implementation, characterize their performance, and highlight science advances that these capabilities have enabled.

引用

收藏

页数：13

相关论文

共 50 条

[41] COVID-19 as a Harbinger of Transforming Infrastructure Resilience [J].

Carvalhaes, Thomaz ;

Markolf, Sam ;

Helmrich, Alysha ;

Kim, Yeowon ;

Li, Rui ;

Natarajan, Mukunth ;

Bondank, Emily ;

Ahmad, Nasir ;

Chester, Mikhail .

FRONTIERS IN BUILT ENVIRONMENT, 2020, 6

[42] Understanding COVID-19: From Origin to Potential Therapeutics [J].

Moazzam, Muhammad ;

Sajid, Muhammad Imran ;

Shahid, Hamza ;

Butt, Jahanzaib ;

Bashir, Irfan ;

Jamshaid, Muhammad ;

Shirazi, Amir Nasrolahi ;

Tiwari, Rakesh Kumar .

INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH, 2020, 17 (16) :1-22

[43] Design of advanced siRNA therapeutics for the treatment of COVID-19 [J].

Niktab, Iman ;

Haghparast, Maryam ;

Beigi, Mohammad-Hossein ;

Megraw, Timothy L. ;

Kiani, Amirkianoosh ;

Ghaedi, Kamran .

META GENE, 2021, 29

[44] Impact of COVID-19 on arthritis with generative AI [J].

Takefuji, Yoshiyasu .

INTERNATIONAL IMMUNOPHARMACOLOGY, 2024, 133

[45] FDA efficiency for approval process of COVID-19 therapeutics [J].

Christine Cassidy ;

Danielle Dever ;

Laura Stanbery ;

Gerald Edelman ;

Lance Dworkin ;

John Nemunaitis .

Infectious Agents and Cancer, 15

[46] siRNA Therapeutics for the Therapy of COVID-19 and Other Coronaviruses [J].

Sajid, Muhammad Imran ;

Moazzam, Muhammad ;

Cho, Yeseom ;

Kato, Shun ;

Xu, Ava ;

Way, J. J. ;

Lohan, Sandeep ;

Tiwari, Rakesh K. .

MOLECULAR PHARMACEUTICS, 2021, 18 (06) :2105-2121

[47] A comprehensive review on potential therapeutics interventions for COVID-19 [J].

Chugh, Heerak ;

Awasthi, Amardeep ;

Agarwal, Yashi ;

Gaur, Rajesh K. ;

Dhawan, Gagan ;

Chandra, Ramesh .

EUROPEAN JOURNAL OF PHARMACOLOGY, 2021, 890

[48] COVID-19 Therapeutics and Vaccines: A Race to Save Lives [J].

Bebenek, Ilona ;

Bannister, Roy ;

Dubinion, John ;

Fortin, Marie ;

Liu, Matt ;

Motter, Arianne L. ;

Rohde, Cynthia M. ;

Wrzesinski, Claudia .

TOXICOLOGICAL SCIENCES, 2022, 185 (02) :119-127

[49] Dry powder formulation of azithromycin for COVID-19 therapeutics [J].

Chan, Stefanie Ho Yi ;

Sheikh, Khalid ;

Zariwala, Mohammed Gulrez ;

Somavarapu, Satyanarayana .

JOURNAL OF MICROENCAPSULATION, 2023, 40 (04) :217-232

[50] COVID-19: pathophysiology, diagnosis, complications and investigational therapeutics [J].

Azer, S. A. .

NEW MICROBES AND NEW INFECTIONS, 2020, 37

← 1 2 3 4 5 →