New Results
Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding
View ORCID ProfileH. T. Henry Chan, View ORCID ProfileMarc A. Moesser, View ORCID ProfileRebecca K. Walters, View ORCID ProfileTika R. Malla, View ORCID ProfileRebecca M. Twidale, View ORCID ProfileTobias John, View ORCID ProfileHelen M. Deeks, View ORCID ProfileTristan Johnston-Wood, Victor Mikhailov, View ORCID ProfileRichard B. Sessions, View ORCID ProfileWilliam Dawson, View ORCID ProfileEidarus Salah, View ORCID ProfilePetra Lukacik, View ORCID ProfileClaire Strain-Damerell, View ORCID ProfileC. David Owen, View ORCID ProfileTakahito Nakajima, View ORCID ProfileKatarzyna Świderek, View ORCID ProfileAlessio Lodola, View ORCID ProfileVicent Moliner, View ORCID ProfileDavid R. Glowacki, View ORCID ProfileMartin A. Walsh, View ORCID ProfileChristopher J. Schofield, View ORCID ProfileLuigi Genovese, View ORCID ProfileDeborah K. Shoemark, View ORCID ProfileAdrian J. Mulholland, View ORCID ProfileFernanda Duarte, View ORCID ProfileGarrett M. Morris
doi: https://doi.org/10.1101/2021.06.18.446355
H. T. Henry Chan
aChemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, U.K.
Marc A. Moesser
bDepartment of Statistics, University of Oxford, 24-29 St Giles’, Oxford, OX1 3LB, U.K.
Rebecca K. Walters
cCentre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, U.K.
dIntangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, U.K.
Tika R. Malla
aChemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, U.K.
Rebecca M. Twidale
cCentre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, U.K.
Tobias John
aChemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, U.K.
Helen M. Deeks
cCentre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, U.K.
dIntangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, U.K.
Tristan Johnston-Wood
aChemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, U.K.
Victor Mikhailov
aChemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, U.K.
Richard B. Sessions
eSchool of Biochemistry, University of Bristol, Medical Sciences Building, University Walk, Bristol, BS8 1TD, U.K.
William Dawson
fRIKEN Center for Computational Science, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan
Eidarus Salah
aChemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, U.K.
Petra Lukacik
gDiamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OX11 0QX, U.K.
hResearch Complex at Harwell, Harwell Science and Innovation Campus, Didcot, OX11 0FA, U.K.
Claire Strain-Damerell
gDiamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OX11 0QX, U.K.
hResearch Complex at Harwell, Harwell Science and Innovation Campus, Didcot, OX11 0FA, U.K.
C. David Owen
gDiamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OX11 0QX, U.K.
hResearch Complex at Harwell, Harwell Science and Innovation Campus, Didcot, OX11 0FA, U.K.
Takahito Nakajima
fRIKEN Center for Computational Science, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan
Katarzyna Świderek
iBiocomp Group, Institute of Advanced Materials (INAM), Universitat Jaume I, 12071 Castello, Spain
Alessio Lodola
jFood and Drug Department, University of Parma, Parco Area delle Scienze, 27/A, 43124 Parma, Italy
Vicent Moliner
iBiocomp Group, Institute of Advanced Materials (INAM), Universitat Jaume I, 12071 Castello, Spain
David R. Glowacki
dIntangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, U.K.
Martin A. Walsh
gDiamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OX11 0QX, U.K.
hResearch Complex at Harwell, Harwell Science and Innovation Campus, Didcot, OX11 0FA, U.K.
Christopher J. Schofield
aChemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, U.K.
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- ORCID record for Christopher J. Schofield
- For correspondence: garrett.morris@stats.ox.ac.uk fernanda.duartegonzalez@chem.ox.ac.uk adrian.mulholland@bristol.ac.uk deb.shoemark@bristol.ac.uk luigi.genovese@cea.fr christopher.schofield@chem.ox.ac.uk
Luigi Genovese
kUniv. Grenoble Alpes, CEA, IRIG-MEM-L_Sim, 38000 Grenoble, France
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- ORCID record for Luigi Genovese
- For correspondence: garrett.morris@stats.ox.ac.uk fernanda.duartegonzalez@chem.ox.ac.uk adrian.mulholland@bristol.ac.uk deb.shoemark@bristol.ac.uk luigi.genovese@cea.fr christopher.schofield@chem.ox.ac.uk
Deborah K. Shoemark
eSchool of Biochemistry, University of Bristol, Medical Sciences Building, University Walk, Bristol, BS8 1TD, U.K.
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- ORCID record for Deborah K. Shoemark
- For correspondence: garrett.morris@stats.ox.ac.uk fernanda.duartegonzalez@chem.ox.ac.uk adrian.mulholland@bristol.ac.uk deb.shoemark@bristol.ac.uk luigi.genovese@cea.fr christopher.schofield@chem.ox.ac.uk
Adrian J. Mulholland
cCentre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, U.K.
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- ORCID record for Adrian J. Mulholland
- For correspondence: garrett.morris@stats.ox.ac.uk fernanda.duartegonzalez@chem.ox.ac.uk adrian.mulholland@bristol.ac.uk deb.shoemark@bristol.ac.uk luigi.genovese@cea.fr christopher.schofield@chem.ox.ac.uk
Fernanda Duarte
aChemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, U.K.
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- ORCID record for Fernanda Duarte
- For correspondence: garrett.morris@stats.ox.ac.uk fernanda.duartegonzalez@chem.ox.ac.uk adrian.mulholland@bristol.ac.uk deb.shoemark@bristol.ac.uk luigi.genovese@cea.fr christopher.schofield@chem.ox.ac.uk
Garrett M. Morris
bDepartment of Statistics, University of Oxford, 24-29 St Giles’, Oxford, OX1 3LB, U.K.
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- ORCID record for Garrett M. Morris
- For correspondence: garrett.morris@stats.ox.ac.uk fernanda.duartegonzalez@chem.ox.ac.uk adrian.mulholland@bristol.ac.uk deb.shoemark@bristol.ac.uk luigi.genovese@cea.fr christopher.schofield@chem.ox.ac.uk
Posted June 19, 2021.
Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding
H. T. Henry Chan, Marc A. Moesser, Rebecca K. Walters, Tika R. Malla, Rebecca M. Twidale, Tobias John, Helen M. Deeks, Tristan Johnston-Wood, Victor Mikhailov, Richard B. Sessions, William Dawson, Eidarus Salah, Petra Lukacik, Claire Strain-Damerell, C. David Owen, Takahito Nakajima, Katarzyna Świderek, Alessio Lodola, Vicent Moliner, David R. Glowacki, Martin A. Walsh, Christopher J. Schofield, Luigi Genovese, Deborah K. Shoemark, Adrian J. Mulholland, Fernanda Duarte, Garrett M. Morris
bioRxiv 2021.06.18.446355; doi: https://doi.org/10.1101/2021.06.18.446355
Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding
H. T. Henry Chan, Marc A. Moesser, Rebecca K. Walters, Tika R. Malla, Rebecca M. Twidale, Tobias John, Helen M. Deeks, Tristan Johnston-Wood, Victor Mikhailov, Richard B. Sessions, William Dawson, Eidarus Salah, Petra Lukacik, Claire Strain-Damerell, C. David Owen, Takahito Nakajima, Katarzyna Świderek, Alessio Lodola, Vicent Moliner, David R. Glowacki, Martin A. Walsh, Christopher J. Schofield, Luigi Genovese, Deborah K. Shoemark, Adrian J. Mulholland, Fernanda Duarte, Garrett M. Morris
bioRxiv 2021.06.18.446355; doi: https://doi.org/10.1101/2021.06.18.446355
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