Compare #460 — BiometalDB

{"N": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.297

#3 Brc1ccc([S]2CC[n+]3ccn(Cc4ccccc4)[c-]3->[Ru+2]<-2)cc1 0.202

#4 Brc1ccc(SCC[n+]2ccn(Cc3ccccc3)[c-]2->[Ru+2])cc1 0.157

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

#6 Brc1ccc(SCCn2[c-][n+](C[c]34->[Ru+2]5678<-[cH]([cH]->5[cH]->63)[cH]->7[cH]->84)c... 0.000

#7 Brc1ccc(SCCn2[c-][n+](Cc3cc[cH]4->[Ru+2]<-[cH]4c3)cc2)cc1 0.000

#8 Brc1ccc(SCCn2[c-][n+](Cc3ccc[cH]4->[Ru+2]<-[cH]34)cc2)cc1 0.000

#9 Brc1ccc(SCCn2[c-][n+](Cc3cc[cH]4->[Ru+]5<-[cH]3[cH]->54)cc2)cc1 0.000

#10 Brc1ccc(SCCn2[c-][n+](Cc3c[cH]4->[Ru+]5<-[cH](c3)[cH]->54)cc2)cc1 0.000

#11 Brc1ccc(SCCn2[c-][n+](Cc3c[cH]4->[Ru+2]56<-[cH]3[cH]->5[cH]->64)cc2)cc1 0.000

#12 Brc1ccc(SCCn2[c-][n+](CC3=CC=C[CH]4[Ru+2][CH]34)cc2)cc1 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(Br)ccc(SCCn4[c-][n+](Cc5ccccc5)cc4)[cH]->23)... 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(C[n+]4[c-]n(CCSc5ccc(Br)cc5)cc4)c3)<-[cH]... 0.000

#15 Brc1ccc2SCCn3[c-][n+](Cc4ccc[cH](->[Ru+2]5<-[cH]1[cH]->52)c4)cc3 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(C[n+]4[c-]n(CCSc5ccc(Br)cc5)cc4)c[cH]->23)... 0.000

#17 Brc1ccc2SCCn3[c-][n+](Cc4cc[cH](->[Ru+2]5<-[cH]1[cH]->52)cc4)cc3 0.000

#18 Brc1ccc(SCCn2[c-][n+](Cc3ccccc3)cc2)[cH](->[Ru+2])c1 0.000

#19 Brc1ccc(SCCn2[c-][n+](CC3=C[CH]4[CH]5[CH]6[CH]3[Ru+2]456)cc2)cc1 0.000

#20 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(Br)ccc(SCCn3[c-][n+](Cc4ccccc4)cc3)[cH]->12 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cccc(C[n+]4[c-]n(CCSc5ccc(Br)cc5)cc4)[cH]->23)... 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(C[n+]3[c-]n(CCSc4ccc(Br)cc4)cc3)c[cH]->12 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccccc3C[n+]3[c-]n(CCSc4ccc(Br)cc4)cc3)<-[cH]12 0.000

#24 Brc1ccc2SCCn3[c-][n+](Cc4cccc[cH]4->[Ru+2]4<-[cH]1[cH]->42)cc3 0.000

#25 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cccc(C[n+]3[c-]n(CCSc4ccc(Br)cc4)cc3)[cH]->12 0.000

#26 Brc1ccc2SCCn3[c-][n+](Cc4ccc[cH]5->[Ru+2](<-[cH]1c2)<-[cH]45)cc3 0.000

#27 Brc1ccc(SCCn2[c-][n+](Cc3ccccc3)cc2)c[cH]1->[Ru+2] 0.000

#28 Brc1ccc(SCCn2[c-][n+](Cc3cccc[cH]3->[Ru+2])cc2)cc1 0.000

Sequential multi-lig (v2) — 243 candidates