Compare #636 — BiometalDB

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

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 CC(C)(C)c1ccc(/[N]2=C/c3ccccc3[NH][Ru+]<-2)cc1 0.418

#3 CC1[O][Ru+]<-[O]=1 0.078

#4 CC(C)(C)c1ccc(/N=C/c2ccccc2[N-][Ru+])cc1 0.062

#5 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.032

#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 CC(C)(C)c1ccc(/N=C/c2c([NH-])[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#10 CC(C)(C)c1ccc([N]2[Ru+2][CH]2c2ccccc2[NH-])cc1 0.000

#11 CC(C)(C)c1ccc([N]2=Cc3c([NH-])ccc[cH]3->[Ru+2]<-2)cc1 0.000

#12 CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])[cH]2->[Ru+2]<-[cH]12 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(/C=N/c4ccc(C(C)(C)C)cc4)c([NH-])[cH]->23)c... 0.000

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(/C=N/c3ccc(C(C)(C)C)cc3)c([NH-])[cH]->12 0.000

#15 CC(C)(C)c1ccc(/N=C/c2c([NH-])c[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(C(C)(C)C)ccc3/N=C/c3ccccc3[NH-])<-[cH]12 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(/N=C/c4ccccc4[NH-])ccc3C(C)(C)C)<-[cH]12 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc([NH-])c3/C=N/c3ccc(C(C)(C)C)cc3)<-[cH]12 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(/C=N/c4ccc(C(C)(C)C)cc4)c3[NH-])<-[cH]12 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(/C=N/c4ccc(C(C)(C)C)cc4)c([NH-])c3)<-[cH]1... 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc([NH-])c(/C=N/c4ccc(C(C)(C)C)cc4)c3)<-[cH]1... 0.000

#22 CC(C)(C)c1ccc(/N=C/c2ccc[cH](->[Ru+2])c2[NH-])cc1 0.000

#23 CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])[cH](->[Ru+2])c1 0.000

#24 CC(C)(C)c1ccc(/N=C/c2c[cH](->[Ru+2])ccc2[NH-])cc1 0.000

#25 CC(C)(C)c1ccc2/N=C/c3cc[cH](->[Ru+2]4<-[cH]2[cH]->41)cc3[NH-] 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc([NH-])c(/C=N/c3ccc(C(C)(C)C)cc3)[cH]->12 0.000

#27 CC(C)(C)c1ccc2/N=C/c3c([NH-])cc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#28 CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])c[cH]1->[Ru+2] 0.000

#29 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc([NH-])c(/C=N/c3ccc(C(C)(C)C)cc3)c[cH]->12 0.000

#30 CC(C)(C)c1ccc2/N=C/c3c[cH]4->[Ru+2](<-[cH]1c2)<-[cH]4cc3[NH-] 0.000

Sequential multi-lig (v2) — 261 candidates

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