Compare #813 — BiometalDB

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

Ground Truth

0.200

Single-lig

0.000

Sequential

-0.200

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"O": 1}

#2 CC(C)c1cc(S(=O)(=O)[O][Ru+])cc(C(C)C)c1/N=C/c1ccccn1 0.388

#3 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cccc[n]1->[Ru+2] 0.353

#4 CC(C)c1cc(S2(=O)[O][Ru+]<-[O]=2)cc(C(C)C)c1/N=C/c1ccccn1 0.144

#5 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1=Cc2cccc[n]2->[Ru+2]<-1<-[OH]CCCCc1ccccc1 0.037

#6 OCCCCC1=C[CH]2[Ru+2][CH]2C=C1 0.007

#7 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cccc[n]1->[Ru+2]12345<-[cH]6[cH]->1[cH... 0.005

#8 OCCCCc1ccc[cH]2->[Ru+2]<-[cH]12 0.004

#9 OCCCCc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.001

#10 OCCCCc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.001

#11 OCCCCc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#12 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cccc[n]1->[Ru+2]1<-[cH]2ccc(CCCCO)c[cH... 0.000

#13 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

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

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

#16 CC(C)c1cc(S(=O)(=O)[O-])[cH](->[Ru+2]2<-[cH]3cccc(CCCCO)[cH]->23)c(C(C)C)c1/N=C/... 0.000

#17 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ncc[cH]2->[Ru+2](<-[cH]3ccccc3CCCCO)<-... 0.000

#18 CC(C)c1cc(S(=O)(=O)[O-])[cH](->[Ru+2]2<-[cH]3ccc(CCCCO)c[cH]->23)c(C(C)C)c1/N=C/... 0.000

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

#20 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ncc[cH]2->[Ru+2](<-[cH]3cccc(CCCCO)c3)... 0.000

#21 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH]2->[Ru+2](<-[cH]3ccccc3CCCCO)<-[c... 0.000

#22 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cc[cH](->[Ru+2]2<-[cH]3cccc(CCCCO)[cH]... 0.000

#23 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH]2->[Ru+2](<-[cH]3cccc(CCCCO)c3)<-... 0.000

#24 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nccc[cH]1->[Ru+2]1<-[cH]2ccc(CCCCO)c[c... 0.000

#25 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ncc[cH]2->[Ru+2](<-[cH]3ccc(CCCCO)cc3)... 0.000

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

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

#28 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH](->[Ru+2])ccn1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 4}