Submission Details
Molecule(s):
CNC(=O)C1C=CC(N[C@@H]2O[C@H](CO)CCS2)=CC1
CNC(=O)C1C=CC(C2=COC(C)CN2C(=O)N2CCN([C@@H]3CCC[C@H]3N(C)CCOC)CC2)=NC1
CS(=O)(=O)C1CCc2c(Cl)cccc2C1N
CC[C@@H](N)[C@@H](C)C1N=CC(C(C)C2CCC(O)CC2)N1
CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F
CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1
CNC(=O)C1C=CC(/C(=C/N(C)C(=O)[C@@H]2CCCC[C@H]2CC(C)S(N)(=O)=O)SC)=N1
O=C(c1ccc(C2=CCCC2)cc1)N1C=CC=CC1
Design Rationale:
USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well.
Other Notes:
In collaboration with Jeriek van Den Abeele.