Compare #581 — BiometalDB

{"N": 2}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: {"N": 1}

#2 CC(C)(C)c1ccc(/N=C/c2ccccc2[NH][Ru+])cc1 0.910

#3 CC(C)(C)c1ccc(/N=C/c2ccccc2[N-][Ru+])cc1 0.056

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

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

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

#7 CC(C)(C)c1ccc(/N=C/C2=C([NH-])C=C[CH]3[Ru+2][CH]23)cc1 0.000

#8 CC(C)(C)c1ccc2/N=C/c3cc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]4c3[NH-] 0.000

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

#10 CC(C)(C)c1ccc2/N=C/c3cc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4c3[NH-] 0.000

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

#12 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(/N=C/c4ccccc4[NH-])ccc(C(C)(C)C)[cH]->23)c1 0.000

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

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(/N=C/c3ccccc3[NH-])ccc(C(C)(C)C)[cH]->12 0.000

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

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

#17 CC(C)(C)c1ccc2/N=C/c3c([NH-])ccc[cH]3->[Ru+2]3<-[cH]2[cH]->31 0.000

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

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

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

#21 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

#22 CC(C)(C)c1ccc2/N=C/c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cc3[NH-] 0.000

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

#24 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

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

Sequential multi-lig (v2) — 216 candidates

Pred: {"N": 2}