Compare #671 — BiometalDB

{"N": 4}

Ground Truth

0.182

Single-lig

0.000

Sequential

-0.182

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: {"N": 2}

#2 CC(=O)O[C@H]1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1[N]1=NN=[N](->[Ru+2]<-1)[C@H... 0.572

#3 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.271

#4 CC(=O)O[C@H]1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1/N=N/N=[N](->[Ru+2])/[C@H]1[... 0.180

#5 Cc1[c-](C)[c]2(C)->[Ru+]3<-[c]1(C)[c]->32C 0.043

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

#7 CC(=O)O[C@H]1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1/N=N/N=N/[C@H]1[C@@H](OC(C)=... 0.002

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Sequential multi-lig (v2) — 216 candidates

Pred: {"N": 4}