Submission Details
Molecule(s):
Cc1ccnc2[nH]c(CC3(c4cccnc4)CCCCC3)nc12
Cc1ncc(C2(Cc3nc4c(C)ccnc4[nH]3)CCCCC2)s1
Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12
NS(=O)(=O)c1cccc(C2(c3ccc4ccccc4c3)CCCCC2)c1
NS(=O)(=O)c1cccc(C2(Cc3ccc4ccccc4c3)CCCCC2)c1
O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1
O=C(CCl)N1CCC(NC2(C#CC3CCCCC3)CCCCC2)CC1
N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1
O=C(Nc1ccccc1)Nc1cnccc1C1(C#CC2CCCC2)CCCCC1
O=C(O)c1nc(Cl)[nH]c1CCC1(C#CC2CCCC2)CCCCC1
Cc1cc2ncn(C3(C#CC4CCCCC4)CCCCC3)c2cc1C
WAR-XCH-b0339bbe-12
Duplicate of:
WAR-XCH-79d12f6e-1
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1
N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1
N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1
OCc1ccncc1-c1cc(Cc2ccc3ccccc3c2)ccn1
N#Cc1ccc(NCC2(C#Cc3ccccn3)CCCCC2)nc1
O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1
O=C(CCl)N1CCC(N2CCN(C(=O)CCl)CC2)CC1
O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1
WAR-XCH-b0339bbe-20
Duplicate of:
WAR-XCH-79d12f6e-10
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1
Design Rationale:
1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates