Compare #670 — BiometalDB

{"N": 6}

Ground Truth

0.182

Single-lig

0.000

Sequential

-0.182

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C[N]1=NN=[N](->[Ru+2]<-1)[... 0.725

#3 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.322

#4 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C/N=N/N=[N](->[Ru+2])/[C@@... 0.178

#5 Cc1[c-](C)[c]2(C)->[Ru+]3<-[c]1(C)[c]->32C 0.059

#6 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C/N=N/N=N/[C@@H]1O[C@H](CF... 0.012

#7 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1/N=N/N=N/C[C@@H]1O[C@H](CF... 0.006

#8 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C/N=N/N=[N](->[Ru+2])[C@@H... 0.006

#9 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C/[N](->[Ru+2])=N/N=N/[C@@... 0.004

#10 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C/N=N/N=N/[C@@H]1O[C@H](CF... 0.001

#11 CC(=O)N[C@@H]1[C@@H](OC(C)=[O]->[Ru+2])[C@H](F)[C@@H](CF)O[C@H]1C/N=N/N=N/[C@@H]... 0.001

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

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

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

#15 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1/N=N/N=N/C[C@@H]1O[C@H](CF... 0.000

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

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

#18 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1/N=N/N=N/C[C@H]1[C@H](NC(C... 0.000

#19 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C/N=N/N=N/[C@H]1[C@H](NC(C... 0.000

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

#21 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1/N=N/N=N/C[C@H]1[C@H](NC(C... 0.000

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

#23 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C/N=N/N=N/[C@H]1[C@H](NC(C... 0.000

#24 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1/N=N/N=N/C[C@@H]1O[C@H](CF... 0.000

#25 CC(=O)O[C@H]1[C@H](F)[C@@H](CF)[O]2->[Ru+2]34<-[NH](C(C)=O)[C@@H]5[C@@H]([O]->3C... 0.000

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

#27 CC(=O)O[C@H]1[C@H](F)[C@@H](CF)[O]2->[Ru+2]34<-[NH](C(C)=O)[C@@H]5[C@@H]([O]->3C... 0.000

#28 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C/N=N/N=N/[C@@H]1O[C@H](CF... 0.000

#29 CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)O[C@H]1C/N=N/N=N/[C@@H]1O[C@H](CF... 0.000

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

#31 CC(=O)O[C@H]1[C@H](F)[C@@H](CF)O[C@H]2C/N=N/N=N/[C@@H]3O[C@H](CF)[C@@H](F)[C@H](... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 4}