Submission Details
Molecule(s):
Cc1ncc(C2(NC3(C#Cc4ccccn4)CCCC3)CCCCC2)s1
CC(=O)NCCc1c[nH]c2c(C3(C#Cc4ccccn4)CCCC3)cc(F)cc12
CC(=O)NCCc1c[nH]c2c(C3(c4cccnc4)CCCCC3)cc(F)cc12
O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCCC2)CC1
CC(=O)NCCc1c[nH]c2c(C3(C#CC4CCCNC4)CCCCC3)cc(F)cc12
O=C(CCl)N1CCC(NC2(C#CC3CCCCN3)CCCCC2)CC1
Cn1cnc(C#CC2(NC3CCN(C(=O)CCl)CC3)CCCCC2)c1
O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCC2)CC1
Cc1ccncc1NC(=O)NC1(c2cccnc2)CCCCC1
WAR-XCH-e55cba98-10
Duplicate of:
CHR-SOS-54d5cf3e-3
O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1
Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1
NS(=O)(=O)c1cccc(C2(C#Cc3ccccn3)CCCC2)c1
O=C(CC1(NC2(C#Cc3ccccn3)CCCC2)CCCCC1)Nc1cccnc1
Design Rationale:
1.Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11.83 and -9.85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11.83, -11.73, -11.63, -11.59, -11.58, -10.96, -10.89, -10.55, -10.22, -10.02, -9.93, -9.90, -9.85