Compare #811 — BiometalDB

{"O": 1, "N": 2}

Ground Truth

0.167

Single-lig

0.000

Sequential

-0.167

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/[N]1=C/c2cccc[n]2->[Ru+2]<-1 0.541

#3 CC(C)c1cc(S(=O)(=O)[O][Ru+])cc(C(C)C)c1/N=C/c1ccccn1 0.467

#4 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cccc[n]1->[Ru+2] 0.465

#5 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1=Cc2cccc[n]2->[Ru+2]<-1 0.460

#6 CC(C)c1cc2S(=O)(=O)[O][Ru+]<-[n]3ccccc3/C=N/c1c(C(C)C)c2 0.394

#7 CC(C)c1cc(S2(=O)[O][Ru+]<-[O]=2)cc(C(C)C)c1/N=C/c1ccccn1 0.155

#8 CC(C)c1cc2S(=O)(=O)[O][Ru+]3<-[N](=Cc4cccc[n]->34)c1c(C(C)C)c2 0.021

#9 C1=C[CH]2[Ru+2][CH]2C=C1 0.013

#10 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1[Ru+2][CH]1c1ccccn1 0.008

#11 c1cc[cH]2->[Ru+2]<-[cH]2c1 0.005

#12 [cH]12->[Ru+2]3456<-[cH]1[cH]->3[cH]->4[cH]->5[cH]->62 0.004

#13 CC(C)c1cc2S(=O)([O-])=[O]->[Ru+2]<-[N](=C\c3ccccn3)/c1c(C(C)C)c2 0.001

#14 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/C1=C[CH]2[Ru+2][CH]2C=N1 0.000

#15 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1=Cc2nccc[cH]2->[Ru+2]<-1 0.000

#16 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ncc[cH]2->[Ru+2]<-[cH]12 0.000

#17 CC(C)c1cc(S(=O)([O-])=[O]->[Ru+2])cc(C(C)C)c1/N=C/c1ccccn1 0.000

#18 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#19 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH]2->[Ru+2]<-[cH]2cn1 0.000

#20 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/[c]12->[Ru+2]<-[n]1cccc2 0.000

#21 [Ru+2]<-[cH]1ccccc1 0.000

#22 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nccc[cH]1->[Ru+2] 0.000

#23 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cc[cH](->[Ru+2])cn1 0.000

#24 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Ru+2]3<-[cH]4ccnc(/C=N/c1c2C(C)C)[cH]->34 0.000

#25 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Ru+2]3<-[cH]4cnc(/C=N/c1c2C(C)C)c[cH]->34 0.000

#26 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ncc[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]1... 0.000

#27 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]2cn... 0.000

#28 CC(C)c1cc(S(=O)(=O)[O-])[cH](->[Ru+2])c(C(C)C)c1/N=C/c1ccccn1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 4}