Docking validation result and Protein-ligand interaction prediction results.
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https://data.mendeley.com/datasets/rc4yp4wvp2
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资源简介：
Validation of docking study:
Fig S1 shows the top-ranked docked pose selection, of binder X77 of SARS-CoV-2 Mpro, that is overlaid onto the original pose within the active site of Mpro enzyme with and RMSD value of 1.2 Å.
Protein-Ligand Interaction Prediction:
Sofosbuvir and the control compound X77 showed interactions with all three residues, whereas indinavir, maraviroc, and nelfinavir mesylate exhibited interactions with only His41 and Glu166 (Fig S2-6 Table S1-S5).
创建时间：
2021-03-18
