Submission Details
Molecule(s):
N#Cc1ccc(NC(=O)CC2(c3cccc(Cl)c3)CCCCC2)nc1
Cc1c(N)cncc1NC(=O)CC1(c2cccc(Cl)c2)CCCCC1
COc1ccc(C2(CC(=O)N3CCC(C(N)=O)CC3)CCCCC2)cc1
O=C(c1ccccc1)N(c1cccc2ccccc12)C1CCC(O)CC1
O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1
N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1
O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1
Cn1ccc2cccc(N(Cc3ccc(Cl)s3)c3cccc(S(N)(=O)=O)c3)c21
C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1
C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1
N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1
NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1
C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1
C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1
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) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum