Compare #275 — BiometalDB

{"N": 2}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 186 candidates

Pred: {"N": 2}

#2 Oc1ccc([N]2=CC=[N](->[Ru+2]<-2)c2ccc(O)cc2)cc1 0.997

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]([CH]7[N]... 0.310

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.222

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=CC=[N]->... 0.200

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.030

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

#4 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH](C=Nc1ccc(O... 0.000

#5 Oc1ccc([N]2[CH]3[CH]4[N](c5ccc(O)cc5)[Ru+2]342)cc1 0.006

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

#5 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=CC=Nc1ccc... 0.000

#6 Oc1ccc(N=C[CH]2[Ru+2][N]2c2ccc(O)cc2)cc1 0.000

#6 CC(C)[c]12->[Ru+2]34567(<-[OH]c8ccc(N=CC=Nc9ccc([OH]->3)cc9)cc8)<-[cH]([cH]->41)... 0.000

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

#7 CC(C)[c]12->[Ru+2]3456(<-[OH]c7ccc(N=CC=Nc8ccc(O)cc8)cc7)<-[cH]([cH]->31)[c]->4(... 0.000

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

#8 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(O)ccc7N=CC=Nc7ccc(O)cc7)<-[cH]([cH]->31)[c]->4(... 0.000

#9 C1C=Nc2ccc([OH]->[Ru+2]<-[OH]c3ccc(N=1)cc3)cc2 0.000

#9 CC(C)[c]12->[Ru+2]34567(<-[cH]8c(O)ccc(N=CC=Nc9ccc(O)cc9)[cH]->38)<-[cH]([cH]->4... 0.000

#10 Oc1ccc(N=CC=Nc2ccc([OH]->[Ru+2])cc2)cc1 0.000

#10 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(N=CC=Nc8ccc(O)cc8)ccc7O)<-[cH]([cH]->31)[c]->4(... 0.000

#11 Oc1ccc(N=CC=[N](->[Ru+2])c2ccc(O)cc2)cc1 0.000

#11 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(O)ccc9N=CC=Nc9ccc(O)[cH]->3[cH]->49)<-[cH]([c... 0.000

#12 Oc1ccc(N=CC=Nc2ccc(O)[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#12 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(N=CC=Nc%10ccc(O)[cH]->3[cH]->4%10)ccc9O)<-[cH... 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(O)ccc3N=CC=Nc3ccc(O)cc3)<-[cH]12 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(O)ccc(N=CC=Nc4ccc(O)cc4)[cH]->23)c1 0.000

#15 Oc1ccc2N=CC=Nc3ccc(O)[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#16 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(O)ccc(N=CC=Nc3ccc(O)cc3)[cH]->12 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(N=CC=Nc4ccc(O)cc4)ccc3O)<-[cH]12 0.000

#18 Oc1ccc(N=CC=Nc2ccc(O)c[cH]2->[Ru+2])cc1 0.000

#19 Oc1ccc2N=CC=Nc3ccc(O)[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#20 Oc1ccc(N=CC=Nc2ccc(O)[cH](->[Ru+2])c2)cc1 0.000

Sequential multi-lig (v2) — 186 candidates