Submission Details
Molecule(s):
CC(=O)C(=O)C(=O)NC1=C(C(=O)C(=O)C(=O)CC2=COC=CC2)OCO1
O=C(NC(=O)S(=O)(=O)C(=O)/C=C/C=C/O)C(=O)S(=O)(=O)CC1=CCCC=C1
CNC1=C(CC(=O)C/C=C/S(=O)(=O)C(=O)C(=O)C(=O)C(=O)S(=O)(=O)C(C)=O)CCC1
CS(=O)(=O)C(=O)CNC(=O)[C@H](CO)C(=O)C1=CC=CCC1
CCNC(=O)S(=O)(=O)CCOC1=CCC=CC1=O
CC/C(C(=O)OS(N)(=O)=O)=C(/C)CCC(=O)C=O
O=CC(=O)CSC(=O)C(=O)CC(=O)S(=O)(=O)C1=CC(CCNO)=CC1
CC(=O)C(=O)CCC(=O)NS(=O)(=O)CCCC1=COC(S(=O)(=O)C(=O)C(C)=O)=CC1
NS(=O)(=O)C1=CC(=O)C(CC(=O)OC(=O)C(=O)C2=CCC=C2)=CC1
O=C1N=[S@@](=O)(C(=O)Oc2ccoc2)c2ccc(O)cc21
C=CCC(=O)C(=O)CS(=O)(=O)C1C=C(O)CC2NOC=C21
COC1CC2=CC=CNC2CC1OS(=O)(=O)O
WIL-LEE-364b6ea8-13
Duplicate of:
JOH-MSK-a63bdd1d-2
COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O
O=C(NCC1=COCC=C1)C(=O)S(=O)(=O)[C@@H]1C=C(O)CC1
COC1=C(C2=CCC(OS(=O)(=O)C(=O)NC(C)=O)=C2)C=CC1
CC(=O)S(=O)(=O)CCC(=O)NC(=O)C(=O)c1ccccc1
COS(=O)(=O)C1=C(C(=O)C(=O)CN)CCC1
CC1=C(CC(=O)CC(=O)C(=O)S(N)(=O)=O)C(O)=CCC1
C=C(O)C(=O)C1=CC2=C(C1)C(=O)N=[S@]2(=O)C(C)=O
COCCC(=O)CCNS(C)(=O)=O
CNS(=O)(=O)CC(=O)N(C)C(=O)c1ccccc1C(=O)C(=O)C(=O)/C=C/CO
O=C(C1C=C(NOO)C=CC1)S(=O)(=O)CCCC1=C(O)OCC=C1
O=C(CCc1ccoc1OCO)OC(=O)NC(=O)OC(=O)C(=O)CCCC1=CCC=CO1
CC(=O)CC1=CCCC(C(=O)C(=O)C(=O)C(=O)C(=O)CC(=O)C(=N)C(=O)CO)=C1
O=C(O)C(=O)C(=O)C(=O)NS(=O)(=O)O
O=C(C#CO)NSCC(=O)C(=O)/C=C/C(=O)C(=O)C1=CC=COC1
O=C(O)C(=O)NC(=O)S(=O)(=O)O
O=C(CC1=CC=NC1=O)C1=C(C(=O)S(=O)(=O)/C=C/O)CC=CC1
C=C=CC(=O)COC(=O)C(=O)N/C=C/CSC(=O)/C=C/O
O=CCS/C=C/NC(=O)C(=O)OC1=CC(C=O)=COC1
CNC(=O)/C=C/CCS(=O)(=O)C(=O)C1=COC=CC1
O=C(/C=C/C(=O)OCC(=O)CNCC(=O)S(=O)(=O)O)CC1=CCCCC1
CC(=O)NC(=O)S(=O)(=O)CC(=O)CCOC1=CCC=CC1
CCS(=O)(=O)NC1=C(S(=O)(=O)C(=O)C(=O)CC(N)=O)CC=C1
O=C(CCCC(=O)C(=O)OO)CC(=O)C(=O)C(=O)O
O=C(CC(=O)C(=O)c1ccco1)NCC(=O)C(=O)C(=O)C(=O)CCCC(=O)Oc1ccoc1
O=C(CCC(=O)C(=O)C(=O)C1=CCCCC1)OC(=O)C(=O)NC(O)c1cc1=O
Design Rationale:
The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi.org/10.1039/C8SC05372C
Other Notes:
I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11.