Compare #55 — BiometalDB

{"S": 2, "O": 4}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 173 candidates

Pred: {"S": 2}

#2 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1 0.986

#2 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1 0.980

#2 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12[O]c1c(C)occc1=[O]->2 0.990

#2 CC[S]1(=O)CC[S](=O)(CC)->[Ru]<-123([O]c1c(C)occc1=[O]->2)[O]c1c(C)occc1=[O]->3 0.990

#3 Cc1occc2=[O]->[Ru+][O]c12 0.982

#3 CCS1CCS(CC)=[O]->[Ru+2]<-[O]=1 0.140

#3 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-1[O]c1c(C)occc1=O 0.860

#3 CC[S]1(=O)CC[S](=O)(CC)->[Ru]<-12([O]c1c(C)occc1=O)[O]c1c(C)occc1=[O]->2 0.980

#4 CCS1CCS(CC)=[O]->[Ru+2]<-[O]=1 0.188

#4 CCS(=O)CCS(CC)=[O]->[Ru+2] 0.000

#4 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12[O]c1c(C)oc[cH]->2c1=O 0.050

#4 CC[S]1(=O)CC[S](=O)(CC)->[Ru]<-123([O]c1c(C)occc1=[O]->2)[O]c1c(C)oc[cH]->3c1=O 0.660

#5 Cc1occc(=O)c1[O][Ru+] 0.040

#5 CCS(=O)CC[S](=O)(->[Ru+2])CC 0.000

#5 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-12<-[O]=c1ccoc(C)c1[O-]->2 0.030

#5 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-123([O]c1c(C)occc1=[O]->2)<-[O]=c1ccoc(C)c1[O-]-... 0.620

#6 Cc1occc(=O)c1[O][Ru][O]c1c(C)occc1=O 0.012

#6 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1<-[O]=c1ccoc(C)c1[O-] 0.000

#6 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12([O]c1c(C)occc1=[O]->2)<-[O-]c1c(C)occc1=O 0.280

#7 Cc1occc2=[O]->[Ru+2]<-[O-]c12 0.004

#7 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1<-[O-]c1c(C)occc1=O 0.000

#7 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12([O]c1c(C)occc1=[O]->2)<-[O]=c1ccoc(C)c1[O-] 0.230

#8 Cc1occc(=O)c1[O][Ru]1[O]c2c(C)[o]->1ccc2=O 0.003

#8 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1<-[o]1ccc(=O)c([O-])c1C 0.000

#8 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12([O]c1c(C)occc1=[O]->2)<-[o]1ccc(=O)c([O-])c1C 0.010

#9 CCS(=O)CCS(CC)=[O]->[Ru+2] 0.002

#9 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1<-[cH]1coc(C)c([O-])c1=O 0.000

#9 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12([O]c1c(C)occc1=[O]->2)<-[cH]1coc(C)c([O-])c1=... 0.000

#10 CCS(=O)CC[S](=O)(->[Ru+2])CC 0.002

#11 Cc1oc[cH]2->[Ru+][O]c1c2=O 0.001

#12 Cc1occc(=O)c1[O][Ru+]<-[O-]c1c(C)occc1=O 0.000

#13 Cc1occc(=O)c1[O][Ru+]<-[O]=c1ccoc(C)c1[O-] 0.000

#14 Cc1occc(=O)c1[O-]->[Ru+2] 0.000

#15 Cc1occc(=[O]->[Ru+2])c1[O-] 0.000

#16 Cc1c([O-])c(=O)cc[o]1->[Ru+2] 0.000

#17 Cc1occc(=O)c1[O][Ru+]<-[cH]1coc(C)c([O-])c1=O 0.000

#18 Cc1oc[cH](->[Ru+2])c(=O)c1[O-] 0.000

Sequential multi-lig (v2) — 173 candidates

Pred: {"S": 6, "O": 6}