Compare #239 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 147 candidates

Pred: {"N": 1}

#2 Cc1cc(=O)n2[nH]c[n](->[Ru+2])c2n1 0.878

#2 Cc1cc(=O)n2[nH]c[n](->[Ru+2])c2n1 0.890

#2 Cc1cc(=O)n2[nH]c[n](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->7... 0.010

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.326

#3 Cc1cc2=[O]->[Ru+2]<-[n]3c[nH]n2c3n1 0.180

#3 Cc1cc(=O)n2[nH]c[n](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2n1 0.000

#4 Cc1cc2=[O]->[Ru+2]<-[n]3c[nH]n2c3n1 0.315

#4 Cc1cc(=O)n2[nH]c[n]3->[Ru+2]<-[n]1c23 0.050

#4 Cc1ccc(C(C)C)[cH](->[Ru+2]<-[n]2c[nH]n3c(=O)cc(C)nc32)c1 0.000

#5 Cc1cc(=O)n2[nH]c[n]3->[Ru+2]<-[n]1c23 0.091

#5 Cc1cc2=[O]->[Ru+2]<-[n]1c1nc[nH]n21 0.020

#5 Cc1cc(=O)n2[nH]c[n](->[Ru+2]<-[cH]3cc(C(C)C)ccc3C)c2n1 0.000

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.053

#6 Cc1cc(=O)n2[nH]cnc2[n]1->[Ru+2] 0.010

#7 Cc1cc2=[O]->[Ru+2]<-[n]1c1nc[nH]n21 0.023

#7 Cc1cc(=[O]->[Ru+2])n2[nH]cnc2n1 0.000

#8 Cc1cc(=O)n2[nH]cnc2[n]1->[Ru+2] 0.003

#8 C[c]12->[Ru+2]<-[n]1c1nc[nH]n1c(=O)c2 0.000

#9 Cc1cc(=[O]->[Ru+2])n2[nH]cnc2n1 0.002

#9 Cc1nc2nc[nH]n2c(=O)[cH]1->[Ru+2] 0.000

#10 Cc1cc(=O)n2[nH]c[n](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2n1 0.001

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(C)cc(=O)n2[nH]cnc21 0.000

#12 C[c]12->[Ru+2]<-[n]1c1nc[nH]n1c(=O)c2 0.000

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

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

#15 Cc1nc2nc[nH]n2c(=O)[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#16 Cc1nc2nc[nH]n2c(=O)[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 147 candidates

Pred: {"N": 2}