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

doi: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 M^pro 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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An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M^pro inhibitor

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 M^pro inhibitor

bioRxiv 2020.09.21.299776; doi: https://doi.org/10.1101/2020.09.21.299776

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