Submission Details
Molecule(s):
Cn1c(=O)c2c(ncn2CC(=O)N2N=C3/C(=C\c4ccco4)CCCC3C2c2ccco2)n(C)c1=O
CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCO2
CC1CCCC(OCC(=O)Nc2cn(C)nc2C(F)(F)F)C1
O=C(CSc1ccccn1)N(C1CCCCC1)C1CCS(=O)(=O)C1
CCN(Cc1ccc(OC)c(F)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O
O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1
CC1(C)CCC(NC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)c2ccccc21
CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1
CCOC1CC(NC(=O)NC(C)Cn2cncn2)C12CCCCC2
Cc1ccc(CCC(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)o1
Design Rationale:
Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here.