Compare #4848 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H]([N]2=NN=[N](->[Ru+2]<-2)[C@H]2C(OC(C)=O)O[C@H](CO... 0.856

#3 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=[N](->[Ru+2])/[C@H]2C(OC(C)=O)O[C@H](COC(C)... 0.000

#4 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](/N=N/N=N[C@H]2C(OC(C)=O)O[C@H](COC(C)=[O]->[Ru+2]... 0.000

#5 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=N/[C@H]2C(OC(C)=O)O[C@H](COC(C)=[O]->[Ru+2]... 0.000

#6 CC(=O)OC[C@H]1OC2OC(C)=[O]->[Ru+2]<-[O]=C(C)OC[C@H]3OC(OC(C)=O)[C@H](/N=N/N=N[C@... 0.000

#7 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=N/[C@H]2C(OC(C)=O)O[C@H](COC(C)=O)[C@H](F)[... 0.000

#8 CC(=O)OC[C@H]1OC(OC(C)=O)[C@@H]2N=N/N=N/[C@H]3C(OC(C)=O)O[C@H](COC(C)=[O]->[Ru+2... 0.000

#9 CC(=O)OC[C@H]1OC2OC(C)=[O]->[Ru+2]<-[O]=C(C)OC3O[C@H](COC(C)=O)[C@H](F)[C@H](OC(... 0.000

#10 CC(=O)OC[C@H]1OC2OC(C)=[O]->[Ru+2]<-[O]=C(C)O[C@H]3[C@@H](F)[C@@H](COC(C)=O)OC(O... 0.000

#11 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=N/[C@H]2C3OC(C)=[O]->[Ru+2]<-[O]=C(C)OC[C@@... 0.000

#12 CC(=O)OC[C@H]1OC(OC(C)=O)[C@@H]2/N=N/N=N[C@H]3C(OC(C)=O)O[C@H](COC(C)=[O]->[Ru+2... 0.000

#13 CC(=O)OC[C@@H]1[C@H](F)[C@H](OC(C)=O)[C@@H](N=N/N=N/[C@H]2C(OC(C)=O)O[C@H](COC(C... 0.000

#14 CC(=O)OC[C@@H]1[C@H](F)[C@H](OC(C)=O)[C@H]2/N=N/N=N[C@H]3C(OC(C)=[O]->[Ru+2]<-[O... 0.000

#15 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=N/[C@H]2C(OC(C)=O)[O]3->[Ru+2]<-[O](C[C@@H]... 0.000

#16 CC(=O)OC[C@@H]1[C@H](F)[C@@H]2OC(C)=[O]->[Ru+2]<-[O]1C(OC(C)=O)[C@@H]2/N=N/N=N[C... 0.000

#17 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=N/[C@H]2C(OC(C)=O)[O]3->[Ru+2]<-[O]=C(C)OC[... 0.000

#18 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](/N=N/N=N[C@H]2C(OC(C)=O)[O]3->[Ru+2]<-[O](C[C@@H]... 0.000

#19 CC(=O)OC[C@@H]1[C@H](F)[C@H](OC(C)=O)[C@H]2N=N/N=N/[C@H]3C(OC(C)=[O]->[Ru+2]<-[O... 0.000

#20 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=N/[C@H]2C3[O](->[Ru+2]<-[O]=C(C)OC[C@@H](O3... 0.000

#21 CC(=O)OC[C@H]1OC(OC(C)=O)[C@@H]2/N=N/N=N[C@H]3C(OC(C)=O)O[C@H](COC(C)=[O]->[Ru+2... 0.000

#22 CC(=O)OC[C@@H]1[C@H](F)[C@H](OC(C)=O)[C@@H](N=N/N=N/[C@H]2C(OC(C)=O)O[C@H](COC(C... 0.000

#23 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=N/[C@H]2C3[O](->[Ru+2]<-[O]=C(C)O[C@H]2[C@@... 0.000

#24 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=N/[C@H]2C3OC(C)=[O]->[Ru+2]<-[O](C(C)=O)[C@... 0.000

#25 CC(=O)OC[C@H]1OC2OC(C)=[O]->[Ru+2]<-[O](C(C)=O)C3O[C@H](COC(C)=O)[C@H](F)[C@H](O... 0.000

#26 CC(=O)OC[C@H]1OC2[O](->[Ru+2]<-[O]=C(C)OC[C@H]3OC(OC(C)=O)[C@H](N=N/N=N/[C@@H]2[... 0.000

#27 CC(=O)OC[C@H]1OC2[O](->[Ru+2]<-[O]=C(C)OC3O[C@H](COC(C)=O)[C@H](F)[C@H](OC(C)=O)... 0.000

#28 CC(=O)OC[C@H]1OC2OC(C)=[O]->[Ru+2]<-[O](C[C@H]3OC(OC(C)=O)[C@H](N=N/N=N/[C@@H]2[... 0.000

#29 CC(=O)OC[C@H]1OC(OC(C)=O)[C@@H]2N=N/N=N/[C@H]3C(OC(C)=O)O[C@H](C[O](->[Ru+2]<-[O... 0.000

#30 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N=N/N=N/[C@H]2C([O](->[Ru+2])C(C)=O)O[C@H](COC(C)... 0.000

#31 CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](/N=N/N=N[C@H]2C(OC(C)=O)O[C@H](C[O](->[Ru+2])C(C)... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 5}