Submission Details
Molecule(s):
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCc1ccccn1)C(=O)NCc1ccc2c(c1)OCO2
COc1ccc2c(OC3CC4C(=O)NC5(CCCCCCCCCC(=O)N(C)C5)C(=O)N4C3)cc(-n3cccc3)nc2c1
COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5CCCC(=O)N4C3)cc(-c3nc(C)no3)nc2c1C
O=C(NC(Cc1ccccc1)C(=O)N1CCOCC1)C(c1ccccc1)c1ccc2ccccc2c1
Cc1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CS(=O)(=O)c3ccccc32)c1
O=C(O)c1ccc(O)c(C(Cc2cccc(Cl)c2)c2ccc(OC3CCOC3)c(Cl)c2)c1
COc1ccc2c(OC3CC4C(=O)N(C)CCCC/C=C\C5CC5C(=O)N4C3)cc(-c3ccccc3)nc2c1
O=S(=O)(Nc1ccc2c(/C=C/c3ccc4ncccc4c3)cccc2c1)C(F)(F)F
COc1ccc2c(OC3CC4C(=O)Nc5ccccc5C(=O)N4C3)cc(-n3cc(C)cn3)nc2c1Cl
COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)OCC5COCCCC(=O)N4C3)cc(-c3cccs3)nc2c1
CC1(C)Oc2ccc(S(=O)(=O)NC3Cc4cc(C(F)(F)F)cc(F)c4C3)cc2C(=O)N1CCc1ccccc1
Cc1ccc(NC(=O)c2cc(C#N)ncc2F)cc1-n1ccn2nc(-c3cccnc3)cc12
Cc1ncc(C2C(C(=O)Nc3cc(Br)cs3)=C(C(=O)NS(=O)(=O)C3CC3)N=C(C3CC4CCN4C3)N2C)s1
CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc2c(c1)CCCC2
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCC1CCCCC1)C(=O)NC1c2ccccc2CC1O
CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)CC(Cc1ccccc1)C(=O)NC1OCc2ccccc21
Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(F)(F)CC3C(=O)NC3c4ccccc4CC3O)CC2C(=O)NC(C)(C)C)cc1
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccncc1
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)CCCC2
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCCC2
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOCC1)S(=O)(=O)c1ccc2c(c1)CCCC2
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCC2
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
CC(C)(C)NC(=O)C1CCCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
CC(C)(C)NC(=O)C1CCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
CCC(CC)NC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1
CC(C)(C)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
Design Rationale:
The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020).
Other Notes:
The view fragments is not functional.