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=https://doi.org/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=Puneet Singh&rft.creator=Sakshi Piplani&rft.date=2024&rft_rights=CC-BY-4.0&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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PDB files with 10 tightest binding drug repurposing candidates bound to the main protease active site of SARS-CoV-2 from MD calculations

Issued: 2022-03-14

Created: 2022-03-17

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

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