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COVID Moonshot: open science discovery of SARS-CoV-2 main protease inhibitors by combining crowdsourcing, high-throughput experiments, computational simulations, and machine learning

Abstract:

Herein we provide a living summary of the data generated during the COVID Moonshot project focused on the development of SARS-CoV-2 main protease (Mpro) inhibitors. Our approach uniquely combines crowdsourced medicinal chemistry insights with high throughput crystallography, exascale computational chemistry infrastructure for simulations, and machine learning in triaging designs and predicting synthetic routes. This manuscript describes our methodologies leading to both covalent and non-coval...

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Publication status:
Not published
Peer review status:
Not peer reviewed

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Publisher copy:
10.1101/2020.10.29.339317

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Statistics
Oxford college:
Green Templeton College
Role:
Author
ORCID:
0000-0003-1731-8405
et al.

Contributors

Publisher:
Cold Spring Harbor Laboratory
Journal:
bioRxiv More from this journal
Publication date:
2020-10-30
DOI:
Language:
English
Keywords:
Pubs id:
1186289
Local pid:
pubs:1186289
Deposit date:
2021-07-14

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