Compare #749 — BiometalDB

{"N": 2}

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"O": 2}

#2 COC1OC(COC(C)=O)C(OC(C)=O)C2OC(C)=[O]->[Ru+2]<-[O]=C(Cc3ccccc3)NC12 0.090

#3 COC1OC2COC(C)=[O]->[Ru+2]<-[O]=C(C)OC2C(OC(C)=O)C1NC(=O)Cc1ccccc1 0.010

#4 CC(=O)OC1C2COC(C)=[O]->[Ru+2]<-[O](C)C(O2)C(NC(=O)Cc2ccccc2)C1OC(C)=O 0.008

#5 COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=[O]->[Ru+2])C1NC(=O)Cc1ccccc1 0.004

#6 COC1C(NC(=O)Cc2ccccc2)C2OC(C)=[O]->[Ru+2]<-[O]1C(COC(C)=O)C2OC(C)=O 0.003

#7 COC1C(NC(=O)Cc2ccccc2)C(OC(C)=O)C(OC(C)=O)C2COC(C)=[O]->[Ru+2]<-[O]21 0.002

#8 COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)Cc1cc[cH]2->[Ru+2]<-[cH]2c1 0.001

#9 COC1OC2COC(C)=[O]->[Ru+2]<-[O](C(C)=O)C2C(OC(C)=O)C1NC(=O)Cc1ccccc1 0.001

#10 COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)Cc1ccc[cH]2->[Ru+2]<-[cH]12 0.001

#11 COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)CC1=C[CH]2[Ru+2][CH]2C=C1 0.000

#12 COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)CC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#13 COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1[NH](->[Ru+2])C(=O)Cc1ccccc1 0.000

#14 CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C([n+]2[c-]n(C)cc2)[O](->[Ru+2])C1OC(C)=O 0.000

#15 CC(=O)OCC1C(OC(C)=O)C2OC(C)=[O]->[Ru+2]<-[O](C1OC(C)=O)C2[n+]1[c-]n(C)cc1 0.000

#16 CC(=O)OCC1C(OC(C)=O)OC([n+]2[c-]n(C)cc2)C(OC(C)=[O]->[Ru+2])C1OC(C)=O 0.000

#17 CC(=O)OCC1C2OC(C)=[O]->[Ru+2]<-[O]=C(C)OC1C(OC(C)=O)C([n+]1[c-]n(C)cc1)O2 0.000

#18 CC(=O)OC1OC([n+]2[c-]n(C)cc2)C(OC(C)=O)C2OC(C)=[O]->[Ru+2]<-[O]=C(C)OCC12 0.000

#19 COC1OC(COC(C)=O)C(OC(C)=[O]->[Ru+2]<-[O]=C(C)OC2C(OC(C)=O)C(COC(C)=O)C(OC(C)=O)O... 0.000

#20 COC1C(NC(=O)Cc2ccccc2)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)[O]1->[Ru+2]<-[O]=C(C)OCC1C... 0.000

#21 COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=[O]->[Ru+2]<-[O]=C(C)OC2C(COC(C)=O)C(OC(C)=O)O... 0.000

#22 COC1OC(COC(C)=O)C([O](->[Ru+2]<-[O]=C(C)OC2C(OC(C)=O)C(COC(C)=O)C(OC(C)=O)OC2[n+... 0.000

#23 COC1OC(COC(C)=[O]->[Ru+2]<-[O](C(C)=O)C2C(COC(C)=O)C(OC(C)=O)OC([n+]3[c-]n(C)cc3... 0.000

#24 CC(=O)OCC1C2OC(C)=[O]->[Ru+2]<-[O](C(C)=O)C1C(OC(C)=O)C([n+]1[c-]n(C)cc1)O2 0.000

#25 CC(=O)OC1OC([n+]2[c-]n(C)cc2)C(OC(C)=O)C2[O](->[Ru+2]<-[O]=C(C)OCC12)C(C)=O 0.000

#26 COC1OC(C[O](->[Ru+2]<-[O]=C(C)OC2C(OC(C)=O)C(COC(C)=O)C(OC(C)=O)OC2[n+]2[c-]n(C)... 0.000

#27 CC(=O)OC1C2C[O](->[Ru+2]<-[O]=C(C)OC2OC([n+]2[c-]n(C)cc2)C1OC(C)=O)C(C)=O 0.000

#28 COC1OC(C[O](->[Ru+2]<-[O]=C(C)OC2OC([n+]3[c-]n(C)cc3)C(OC(C)=O)C(OC(C)=O)C2COC(C... 0.000

#29 COC1OC(COC(C)=O)C(OC(C)=[O]->[Ru+2]<-[O](CC2C(OC(C)=O)OC([n+]3[c-]n(C)cc3)C(OC(C... 0.000

#30 CC(=O)OC1OC([n+]2[c-]n(C)cc2)C(OC(C)=O)C2OC(C)=[O]->[Ru+2]<-[O](CC12)C(C)=O 0.000

#31 CC(=O)OCC1C(OC(C)=O)OC([n+]2[c-]n(C)cc2)C([O](->[Ru+2])C(C)=O)C1OC(C)=O 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: C:6(eta)