Compare #54 — BiometalDB

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

Ground Truth

0.250

Single-lig

0.353

Sequential

+0.103

Δ Sequential

Single-ligand (v1) — 164 candidates

Pred: {"O": 2}

#2 CCc1occc2=[O]->[Ru+][O]c12 0.981

#2 CCc1occc2=[O]->[Ru+][O]c12 0.980

#2 CCc1occc2=[O]->[Ru]3([O]c12)[O]c1c(CC)occc1=[O]->3 0.870

#2 CCc1occc2=[O]->[Ru]3([O]c12)([O]c1c(CC)occc1=[O]->3)<-[S]1(=O)CCCC1 0.990

#2 CCc1occc2=[O]->[Ru]3([O]c12)([O]c1c(CC)occc1=[O]->3)(<-[S]1(=O)CCCC1)<-[S]1(=O)C... 0.990

#3 C1CCS(=[O]->[Ru+2]<-[O]=S2CCCC2)C1 0.277

#3 CCc1occc(=O)c1[O][Ru+] 0.100

#3 CCc1occc(=O)c1[O][Ru]1[O]c2c(CC)occc2=[O]->1 0.710

#3 CCc1occc2=[O]->[Ru]3([O]c12)([O]c1c(CC)occc1=[O]->3)<-[O]=S1CCCC1 0.720

#3 CCc1occc2=[O]->[Ru]3([O]c12)([O]c1c(CC)occc1=[O]->3)(<-[O]=S1CCCC1)<-[S]1(=O)CCC... 0.950

#4 [Ru+2]<-[O]=S1CCCC1 0.253

#4 CCc1occc2=[O]->[Ru+2]<-[O-]c12 0.010

#4 CCc1occc2=[O]->[Ru+]3([O]c12)<-[O]=c1ccoc(CC)c1[O-]->3 0.120

#5 O=[S]1(->[Ru+2])CCCC1 0.137

#5 CCc1oc[cH]2->[Ru+][O]c1c2=O 0.000

#5 CCc1occc(=O)c1[O-]->[Ru+]1[O]c2c(CC)occc2=[O]->1 0.020

#6 CCc1occc(=O)c1[O][Ru+] 0.044

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

#6 CCc1occc2=[O]->[Ru]3([O]c12)[O]c1c(CC)oc[cH]->3c1=O 0.010

#7 CCc1occc(=O)c1[O][Ru][O]c1c(CC)occc1=O 0.021

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

#7 CCc1occc(=[O]->[Ru+]2[O]c3c(CC)occc3=[O]->2)c1[O-] 0.000

#8 CCc1occc(=O)c1[O][Ru]1[O]c2c(CC)[o]->1ccc2=O 0.007

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

#8 CCc1occc2=[O]->[Ru+]([O]c12)<-[o]1ccc(=O)c([O-])c1CC 0.000

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

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

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

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

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

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

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

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

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

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

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

Sequential multi-lig (v2) — 164 candidates

Pred: {"O": 14, "S": 3}