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Examples of proposed modifications for structure #38 together with variations of model values of SARS-CoV Mpro inhibitory activity.
| Structures and SMILES | Model IC50[µM] | Comment |
|---|---|---|
Basis Clc2ccc(SSc1ncccn1)cc2 Experiment IC50[µM] = 0.684 |
0.921 | |
Improvement Clc2cnc(SSc1ncccn1)cc2 |
0.850 | Fragment [N] is added |
Improvement Fc2ccc(SSc1ncccn1)cc2 |
0.909 | Fragment [F] is added |
Improvement Fc2cnc(SSc1ncccn1)cc2 |
0.838 | Fragments [N] and [F] are added |
