Data

10 highest ranked ligands bound to SARS-CoV-2 Mpro binding site

La Trobe University
David Winkler (Aggregated by) Nikolai Petrovsky (Aggregated by) Puneet Singh (Aggregated by) Sakshi Piplani (Aggregated by)
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.26181/19235004.v1&rft.title=10 highest ranked ligands bound to SARS-CoV-2 Mpro binding site&rft.identifier=10.26181/19235004.v1&rft.publisher=La Trobe University&rft.description=PDB files with 10 tightest binding drug repurposing candidates bound to the main protease active site of SARS-CoV-2 from MD calculations&rft.creator=David Winkler&rft.creator=Nikolai Petrovsky&rft.creator=Nikolai Petrovsky&rft.creator=Puneet Singh&rft.creator=Sakshi Piplani&rft.date=2022&rft_rights= https://creativecommons.org/licenses/by/4.0/&rft_rights=The Author reserves all moral rights over the deposited text. You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You are free to copy and redistribute the material in any medium or format. You are also free to remix, transform, and build upon the material for any purpose, even commercially.&rft_subject=Structural biology (incl. macromolecular modelling)&rft_subject=binding affinity&rft_subject=main protease&rft_subject=3CL&rft_subject=computational chemistry&rft_subject=docking&rft_subject=molecular dynamics&rft_subject=Structural Biology (incl. Macromolecular Modelling)&rft.type=dataset&rft.language=English Access the data
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The Author reserves all moral rights over the deposited text. You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You are free to copy and redistribute the material in any medium or format. You are also free to remix, transform, and build upon the material for any purpose, even commercially.

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PDB files with 10 tightest binding drug repurposing candidates bound to the main protease active site of SARS-CoV-2 from MD calculations

Issued: 17 03 2022

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3CL | Structural Biology (incl. Macromolecular Modelling) | Structural biology (incl. macromolecular modelling) | binding affinity | computational chemistry | docking | main protease | molecular dynamics |

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