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An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor

Daniel Zaidman, Paul Gehrtz, Mihajlo Filep, Daren Fearon, Jaime Prilusky, Shirly Duberstein, Galit Cohen, David Owen, Efrat Resnick, Claire Strain-Damerell, Petra Lukacik, Covid-Moonshot Consortium, Haim Barr, Martin A. Walsh, View ORCID ProfileFrank von Delft, View ORCID ProfileNir London
doi: https://doi.org/10.1101/2020.09.21.299776
Daniel Zaidman
1Dept. of Organic Chemistry, Weizmann Institute of Science, 7610001, Rehovot, Israel
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Paul Gehrtz
1Dept. of Organic Chemistry, Weizmann Institute of Science, 7610001, Rehovot, Israel
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Mihajlo Filep
1Dept. of Organic Chemistry, Weizmann Institute of Science, 7610001, Rehovot, Israel
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Daren Fearon
2Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0QX, U.K
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Jaime Prilusky
3Life Sciences Core Facilities, Weizmann Institute of Science, 7610001, Rehovot, Israel
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Shirly Duberstein
4Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, The Weizmann Institute of Science, Rehovot, 7610001, Israel
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Galit Cohen
4Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, The Weizmann Institute of Science, Rehovot, 7610001, Israel
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David Owen
2Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0QX, U.K
5Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, U.K
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Efrat Resnick
1Dept. of Organic Chemistry, Weizmann Institute of Science, 7610001, Rehovot, Israel
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Claire Strain-Damerell
2Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0QX, U.K
5Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, U.K
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Petra Lukacik
2Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0QX, U.K
5Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, U.K
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Haim Barr
4Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, The Weizmann Institute of Science, Rehovot, 7610001, Israel
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Martin A. Walsh
2Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0QX, U.K
5Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, U.K
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Frank von Delft
2Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0QX, U.K
5Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, U.K
6Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington, OX3 7DQ, UK
7Department of Biochemistry, University of Johannesburg, Auckland Park 2006, South Africa
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  • ORCID record for Frank von Delft
Nir London
1Dept. of Organic Chemistry, Weizmann Institute of Science, 7610001, Rehovot, Israel
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  • ORCID record for Nir London
  • For correspondence: nir.london@weizmann.ac.il
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  • List of the Moonshot Consortium members[supplements/299776_file03.xlsx]
  • Supp. Dataset 1[supplements/299776_file04.xlsx]
  • Supplementary Material[supplements/299776_file05.pdf]
  • Supplementary Chemical Information[supplements/299776_file06.pdf]
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Posted September 22, 2020.
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An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor
Daniel Zaidman, Paul Gehrtz, Mihajlo Filep, Daren Fearon, Jaime Prilusky, Shirly Duberstein, Galit Cohen, David Owen, Efrat Resnick, Claire Strain-Damerell, Petra Lukacik, Covid-Moonshot Consortium, Haim Barr, Martin A. Walsh, Frank von Delft, Nir London
bioRxiv 2020.09.21.299776; doi: https://doi.org/10.1101/2020.09.21.299776
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An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor
Daniel Zaidman, Paul Gehrtz, Mihajlo Filep, Daren Fearon, Jaime Prilusky, Shirly Duberstein, Galit Cohen, David Owen, Efrat Resnick, Claire Strain-Damerell, Petra Lukacik, Covid-Moonshot Consortium, Haim Barr, Martin A. Walsh, Frank von Delft, Nir London
bioRxiv 2020.09.21.299776; doi: https://doi.org/10.1101/2020.09.21.299776

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