A community effort in SARS-CoV-2 drug discovery.

SARS-Cov2; computational drug discovery; covid-19; Organic Chemistry; Computer Science Applications; Drug Discovery; Molecular Medicine; Structural Biology

Abstract :

[en] The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and middle-income countries, is an ongoing challenge. In this work, we report the results of an open science community effort, the "Billion molecules against Covid-19 challenge", to identify small-molecule inhibitors against SARS-CoV-2 or relevant human receptors. Participating teams used a wide variety of computational methods to screen a minimum of 1 billion virtual molecules against 6 protein targets. Overall, 31 teams participated, and they suggested a total of 639,024 molecules, which were subsequently ranked to find 'consensus compounds'. The organizing team coordinated with various contract research organizations (CROs) and collaborating institutions to synthesize and test 878 compounds for biological activity against proteases (Nsp5, Nsp3, TMPRSS2), nucleocapsid N, RdRP (only the Nsp12 domain), and (alpha) spike protein S. Overall, 27 compounds with weak inhibition/binding were experimentally identified by binding-, cleavage-, and/or viral suppression assays and are presented here. Open science approaches such as the one presented here contribute to the knowledge base of future drug discovery efforts in finding better SARS-CoV-2 treatments.

Research center :

Luxembourg Centre for Systems Biomedicine (LCSB): Biomedical Data Science (Glaab Group)

Disciplines :

Immunology & infectious disease
Life sciences: Multidisciplinary, general & others
Human health sciences: Multidisciplinary, general & others
Physical, chemical, mathematical & earth Sciences: Multidisciplinary, general & others

Author, co-author :

Schimunek, Johannes; Johannes Kepler Universitat Linz, AUSTRIA

Seidl, Philipp; AUSTRIA

Elez, Katarina; GERMANY

Hempel, Tim; GERMANY

Le, Tuan; GERMANY

Noé, Frank; GERMANY

Olsson, Simon; Chalmers University of Technology, SWEDEN

Raich, Lluís; SWEDEN

Winter, Robin; SWEDEN

Gokcan, Hatice; SWEDEN

More authors (142 more)

External co-authors :

yes

Language :

English

Title :

A community effort in SARS-CoV-2 drug discovery.

Publication date :

13 October 2023

Journal title :

Molecular Informatics

ISSN :

1868-1743

eISSN :

1868-1751

Publisher :

Wiley, Germany

Peer reviewed :

Peer Reviewed verified by ORBi

Focus Area :

Systems Biomedicine
Computational Sciences

Additional URL :

https://onlinelibrary.wiley.com/doi/pdf/10.1002/minf.202300262

FnR Project :

FNR14715687 - Combined In Silico Molecular Docking And In Vitro Experimental Assessment Of Drug Repurposing Candidates For Covid-19, 2020 (01/06/2020-30/11/2020) - Enrico Glaab

Name of the research project :

R-AGR-3826 - COVID19-14715687-CovScreen (01/06/2020 - 31/01/2021) - GLAAB Enrico

Funders :

FNR - Fonds National de la Recherche [LU]

Funding number :

COVID19-14715687-CovScreen

Available on ORBilu :

since 17 October 2023

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