Submission Details
Molecule(s):
Cc1nn(-c2ccccc2)c(Nc2cccc(C(F)(F)F)c2)c1NS(C)(=O)=O
CS(=O)(=O)c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1
O=C(N/N=C/c1c[nH]cn1)C1CCCCC1
O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12
Cc1[nH]c2ccccc2c1/C=N/N(C)C(=O)c1ccc2c(c1)OCO2
CN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21
Cc1csc(C(=O)N/N=C/c2cccnc2)c1N
CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2
O=C(Nc1ccccc1)Nc1cnc2ccc([N+](=O)[O-])cc2n1
Design Rationale:
We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking.