Submission Details
Molecule(s):
CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ncccn2)C1
COc1ccc(C2CC(C)N(S(=O)(=O)c3cccnc3)C2)cc1
COc1ccc2c(c1)CCCC2CNc1cn[nH]c(=O)c1Cl
COc1ccc2[nH]cc(C3CCN(C(C)c4cnccn4)CC3)c2c1
Cc1cc2ncn(-c3nc(-c4cccnc4)nc4ccccc34)c2cc1C
Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1
Cc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1C
Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1
Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Br)c1
Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Cl)c1
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC(C)c1cccc(F)c1
O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NCc1ccc(Cl)cc1
O=S1(=O)CCC(N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)C1
c1cncc(-c2nc(Oc3ccc4ccccc4c3)c3ccccc3n2)c1
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(S(=O)(=O)c2cccnc2)C1
c1cnc2nc(SCCC34CC5CC(CC(C5)C3)C4)nn2c1
Design Rationale:
We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload.
Other Notes:
No fragment was used, but I was required to select one.