Compare #638 — BiometalDB

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

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 243 candidates

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

#2 CC(=O)[O][Ru][NH]c1ccccc1/C=N/c1ccc(C)cc1 0.815

#3 Cc1ccc(/[N]2=C/c3ccccc3[NH][Ru+]<-2)cc1 0.434

#4 CC1[O][Ru+]<-[O]=1 0.076

#5 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.030

#6 CC([O-])=[O]->[Ru+2] 0.000

#7 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#8 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#9 Cc1ccc(/[N](->[Ru+2])=C/c2ccccc2[NH-])cc1 0.000

#10 Cc1ccc(/N=C/c2cc[cH]3->[Ru+2]<-[cH]3c2[NH-])cc1 0.000

#11 Cc1ccc(/N=C/C2=C([NH-])[CH]3[Ru+2][CH]3C=C2)cc1 0.000

#12 Cc1ccc(/N=C/c2c[cH]3->[Ru+]4<-[cH](c2[NH-])[cH]->43)cc1 0.000

#13 Cc1ccc(/N=C/c2c([NH-])cc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#14 Cc1ccc(/N=C/c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2[NH-])cc1 0.000

#15 Cc1ccc(/N=C/c2c([NH-])c[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#16 Cc1ccc2/N=C/c3cc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]4c3[NH-] 0.000

#17 Cc1ccc2/N=C/c3cc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4c3[NH-] 0.000

#18 Cc1ccc(/N=C/c2ccccc2[NH-])[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#19 Cc1ccc(/N=C/c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cc2[NH-])cc1 0.000

#20 Cc1ccc(/N=C/c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccc2[NH-])cc1 0.000

#21 Cc1ccc2/N=C/c3c([NH-])ccc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#22 Cc1ccc(/N=C/c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3cc2[NH-])cc1 0.000

#23 Cc1ccc(/N=C/c2c([NH-])cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)cc1 0.000

#24 Cc1ccc2/N=C/c3c([NH-])cc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#25 Cc1ccc2/N=C/c3c[cH](->[Ru+2]4<-[cH]1[cH]->42)ccc3[NH-] 0.000

#26 Cc1ccc(/N=C/c2c([NH-])ccc[cH]2->[Ru+2])cc1 0.000

#27 Cc1ccc(/N=C/c2cc[cH](->[Ru+2])cc2[NH-])cc1 0.000

#28 Cc1ccc2/N=C/c3c([NH-])cc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"O": 3, "N": 2}