Submission Details
Molecule(s):
CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1
CNC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)C
COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1
CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
CC(C)CC(=O)NC(c1ccco1)c1c(O)ccc2ccccc12
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1
O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)NC2=O
Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1
COc1ccc(CNC(=O)C(c2ccccc2F)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1
CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)[nH]c(=O)n2C
COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1
CC(C)CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
O=C(O)c1ccccc1C(=O)/N=c1\sccn1Cc1ccc(Cl)cc1Cl
CCCCCCn1c(CN2CCN(c3ccccc3OC)CC2)nc2c1c(=O)[nH]c(=O)n2C
COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1
O=Cc1c(C(=O)O)n(CCCN2CCOCC2)c2ccccc12
O=C(N/N=C/c1ccco1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
Cc1ccc2c(c1)c1c(n2CC(O)CN2CCN(c3ccccc3F)CC2)CCCC1
CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c1
CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1
CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1
Cc1cccc(NC(=S)NN2CCN(C)CC2)c1C
COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1
Cc1cccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1
CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1
CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1
COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1
CN(Cc1ccccc1)C(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1
CCOC(=O)COc1cccc2c(=O)n(Cc3ccc(C(=O)OC)cc3)cnc12
Cc1cc(C(=O)c2ccccc2)c(NC(=O)c2ccco2)s1
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1COc1cccc([N+](=O)[O-])c1
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2O)cc1OC
COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(=O)O)cc2)cc(OC)c1OC
Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)O2)cc1
CC(C)CCNC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
Design Rationale:
These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules.
Other Notes:
No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors.