Compare #53 — 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 Cc1occc2=[O]->[Ru+][O]c12 0.972

#2 Cc1occc2=[O]->[Ru+][O]c12 0.980

#2 Cc1occc2=[O]->[Ru]3([O]c12)[O]c1c(C)occc1=[O]->3 0.870

#2 Cc1occc2=[O]->[Ru]3([O]c12)([O]c1c(C)occc1=[O]->3)<-[S]1(=O)CCCC1 0.990

#2 Cc1occc2=[O]->[Ru]3([O]c12)([O]c1c(C)occc1=[O]->3)(<-[S]1(=O)CCCC1)<-[S]1(=O)CCC... 0.980

#3 C1CCS(=[O]->[Ru+2]<-[O]=S2CCCC2)C1 0.286

#3 Cc1occc(=O)c1[O][Ru+] 0.080

#3 Cc1occc(=O)c1[O][Ru]1[O]c2c(C)occc2=[O]->1 0.670

#3 Cc1occc2=[O]->[Ru]3([O]c12)([O]c1c(C)occc1=[O]->3)<-[O]=S1CCCC1 0.700

#3 Cc1occc2=[O]->[Ru]3([O]c12)([O]c1c(C)occc1=[O]->3)(<-[O]=S1CCCC1)<-[S]1(=O)CCCC1 0.940

#4 [Ru+2]<-[O]=S1CCCC1 0.231

#4 Cc1occc2=[O]->[Ru+2]<-[O-]c12 0.010

#4 Cc1occc2=[O]->[Ru+]3([O]c12)<-[O]=c1ccoc(C)c1[O-]->3 0.110

#5 O=[S]1(->[Ru+2])CCCC1 0.140

#5 Cc1oc[cH]2->[Ru+][O]c1c2=O 0.000

#5 Cc1occc(=O)c1[O-]->[Ru+]1[O]c2c(C)occc2=[O]->1 0.020

#6 Cc1occc(=O)c1[O][Ru+] 0.038

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

#6 Cc1occc2=[O]->[Ru]3([O]c12)[O]c1c(C)oc[cH]->3c1=O 0.010

#7 Cc1occc(=O)c1[O][Ru][O]c1c(C)occc1=O 0.014

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

#7 Cc1occc(=[O]->[Ru+]2[O]c3c(C)occc3=[O]->2)c1[O-] 0.000

#8 Cc1occc(=O)c1[O][Ru]1[O]c2c(C)[o]->1ccc2=O 0.005

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

#8 Cc1occc2=[O]->[Ru+]([O]c12)<-[o]1ccc(=O)c([O-])c1C 0.000

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

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

#9 Cc1occc2=[O]->[Ru+]([O]c12)<-[cH]1coc(C)c([O-])c1=O 0.000

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

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

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

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

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

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

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

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

Sequential multi-lig (v2) — 164 candidates

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