Submission Details
Molecule(s):
CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1
COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1
COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1
COc1ccc(CCc2ccnc(-n3cnc4cc(C)c(C)cc43)c2)cc1
COc1ccc(N(c2cc(C)cc(F)c2)C2CCC(O)CC2)cc1
COc1ccc(N(c2ccc(OC)cc2)C2CCC(O)CC2)cc1
COc1ccc(N(c2cccc3ccn(C)c23)C2CCC(O)CC2)cc1
O=S(=O)(c1ccccc1F)N(C1CCC(O)CC1)C1(C#Cc2cccnc2)CCCCC1
N#Cc1cccc(N(C2CCC(O)CC2)C2(C#Cc3cccnc3)CCCCC2)c1
Cc1ccnc2[nH]c(C3(C#CC4CCC[N]C4)CCCCC3)nc12
Cc1cc(F)cc(-c2cc(CCc3nc4c(C)ccnc4[nH]3)ccn2)c1
Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12
Cc1ccc(C(=O)N(CC2CCCCC2)c2nc3c(C)ccnc3[nH]2)cc1
C(#CC1(c2nc(-c3cccnc3)nc3ccccc23)CCCCC1)C1CCCNC1
O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1
Cc1cc(F)cc(-c2nc(-c3cccnc3)nc3ccccc23)c1
N#Cc1cccc(-c2nc(-c3cccnc3)nc3ccccc23)c1
N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1
Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21
OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1
Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21
Cc1cc(F)cc(CCc2ccnc(Nc3cnccc3C)c2)c1
O=C(CCl)Nc1cccc(-c2cc3c(s2)CCCC3)c1
O=C(CCl)N1CCCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1
O=C(CCl)N1CCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1
O=C(CCl)N1CCC(C(=O)N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1
O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1
O=C(NC1CCCCC1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1
O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1
O=S(=O)(c1ccc(Cl)s1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1
O=C(CCl)N1CCC(N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1
c1ccc2cc(Cc3cc(CCc4cn[nH]c4)ccn3)ccc2c1
c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1
C(#CC1(c2cc(CCc3cn[nH]c3)ccn2)CCCCC1)c1ccccn1
O=C(NC1CCCCC1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F
O=C(c1ccccc1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F
N#Cc1cccc(N(CC2CCCCC2)S(=O)(=O)c2ccccc2F)c1
O=S(=O)(c1ccccc1F)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1
O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccccc1F
O=S(=O)(c1cccc(F)c1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1
O=C(NC1CCCCC1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1
O=C(Nc1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1
O=C(c1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1
Cc1ccncc1NCc1ccncc1NC1(C#Cc2ccccn2)CCCCC1
Cc1ccc(S(=O)(=O)N(C(=O)C(C)C2CCCCC2)C2CCC(O)CC2)c(C)c1
Cc1ccc(S(=O)(=O)N(Cc2ccccc2C)C2CCC(O)CC2)c(C)c1
Design Rationale:
1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0.5 passing 6. Filter comparing to submission list (Dated 31032020)