Compare #56 — 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 0.985

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

#2 CCc1occc2=[O]->[Ru+]3([O]c12)<-[S](=O)(CC)CC[S]->3(=O)CC 0.990

#2 CCc1occc2=[O]->[Ru]34([O]c12)([O]c1c(CC)occc1=[O]->3)<-[S](=O)(CC)CC[S]->4(=O)CC 0.990

#3 CCc1occc2=[O]->[Ru+][O]c12 0.984

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

#3 CCc1occc(=O)c1[O][Ru+]1<-[S](=O)(CC)CC[S]->1(=O)CC 0.890

#3 CCc1occc(=O)c1[O][Ru]12([O]c3c(CC)occc3=[O]->1)<-[S](=O)(CC)CC[S]->2(=O)CC 0.970

#4 CCS1CCS(CC)=[O]->[Ru+2]<-[O]=1 0.185

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

#4 CCc1oc[cH]2->[Ru+]3([O]c1c2=O)<-[S](=O)(CC)CC[S]->3(=O)CC 0.070

#4 CCc1occc2=[O]->[Ru]34([O]c12)([O]c1c(CC)oc[cH]->3c1=O)<-[S](=O)(CC)CC[S]->4(=O)C... 0.670

#5 CCc1occc(=O)c1[O][Ru+] 0.047

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

#5 CCc1occc2=[O]->[Ru+2]3(<-[O-]c12)<-[S](=O)(CC)CC[S]->3(=O)CC 0.030

#5 CCc1occc2=[O]->[Ru+]34([O]c12)(<-[O]=c1ccoc(CC)c1[O-]->3)<-[S](=O)(CC)CC[S]->4(=... 0.600

#6 CCc1occc(=O)c1[O][Ru][O]c1c(CC)occc1=O 0.019

#6 CCc1occc(=[O]->[Ru+2]2<-[S](=O)(CC)CC[S]->2(=O)CC)c1[O-] 0.000

#6 CCc1occc(=O)c1[O-]->[Ru+]12([O]c3c(CC)occc3=[O]->1)<-[S](=O)(CC)CC[S]->2(=O)CC 0.260

#7 CCc1occc(=O)c1[O][Ru]1[O]c2c(CC)[o]->1ccc2=O 0.004

#7 CCc1occc(=O)c1[O-]->[Ru+2]1<-[S](=O)(CC)CC[S]->1(=O)CC 0.000

#7 CCc1occc(=[O]->[Ru+]23([O]c4c(CC)occc4=[O]->2)<-[S](=O)(CC)CC[S]->3(=O)CC)c1[O-] 0.240

#8 CCc1occc2=[O]->[Ru+2]<-[O-]c12 0.004

#8 CCc1c([O-])c(=O)cc[o]1->[Ru+2]1<-[S](=O)(CC)CC[S]->1(=O)CC 0.000

#8 CCc1occc2=[O]->[Ru+]3([O]c12)(<-[o]1ccc(=O)c([O-])c1CC)<-[S](=O)(CC)CC[S]->3(=O)... 0.010

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

#9 CCc1oc[cH](->[Ru+2]2<-[S](=O)(CC)CC[S]->2(=O)CC)c(=O)c1[O-] 0.000

#9 CCc1occc2=[O]->[Ru+]3([O]c12)(<-[cH]1coc(CC)c([O-])c1=O)<-[S](=O)(CC)CC[S]->3(=O... 0.000

#10 CCS(=O)CC[S](=O)(->[Ru+2])CC 0.001

#11 CCc1oc[cH]2->[Ru+][O]c1c2=O 0.001

#12 CCc1occc(=O)c1[O][Ru+]<-[O-]c1c(CC)occc1=O 0.001

#13 CCc1occc(=O)c1[O][Ru+]<-[O]=c1ccoc(CC)c1[O-] 0.000

#14 CCc1occc(=O)c1[O-]->[Ru+2] 0.000

#15 CCc1occc(=[O]->[Ru+2])c1[O-] 0.000

#16 CCc1c([O-])c(=O)cc[o]1->[Ru+2] 0.000

#17 CCc1occc(=O)c1[O][Ru+]<-[cH]1coc(CC)c([O-])c1=O 0.000

#18 CCc1oc[cH](->[Ru+2])c(=O)c1[O-] 0.000

Sequential multi-lig (v2) — 173 candidates

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