Compare #117 — BiometalDB

{"O": 1, "N": 2}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 249 candidates

Pred: {"O": 1}

#2 COc1ccc(/C(=N/N=C\c2cccs2)[O][Ru+])cc1 0.034

#2 COc1ccc(C2=N/[N](=C\c3cccs3)->[Ru+][O]2)cc1 0.960

#2 COc1ccc(C2=N/[N](=C\c3cccs3)->[Ru+]34567([O]2)<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5... 0.320

#3 COc1ccc(C2=N[N]3=Cc4ccc[s]4->[Ru+]<-3[O]2)cc1 0.011

#3 COc1ccc(/C(=N/N=C\c2cccs2)[O][Ru+])cc1 0.050

#3 COc1ccc(C2=N/[N](=C\c3cccs3)->[Ru+]3([O]2)<-[cH]2c(C)ccc(C(C)C)[cH]->32)cc1 0.260

#4 COc1ccc(C2[O][Ru+]<-[N]=2/N=C\c2cccs2)cc1 0.009

#4 COc1ccc(C2[O][Ru+]<-[N]=2/N=C\c2cccs2)cc1 0.010

#4 COc1ccc(C2=N/[N](=C\c3cccs3)->[Ru+]([O]2)<-[cH]2cc(C)ccc2C(C)C)cc1 0.190

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.007

#5 COc1ccc(C2=N[N]3=Cc4ccc[s]4->[Ru+]<-3[O]2)cc1 0.010

#5 COc1ccc(C2=N/[N](=C\c3cccs3)->[Ru+]([O]2)<-[cH]2cc(C(C)C)ccc2C)cc1 0.180

#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.006

#6 COc1ccc(/C([O-])=[N]2->[Ru+2]<-[N]\2=C\c2cccs2)cc1 0.000

#7 COc1ccc(/C([O-])=[N]2->[Ru+2]<-[N]\2=C\c2cccs2)cc1 0.000

#7 COc1ccc(/C(=N/N=C\c2cccs2)[O-]->[Ru+2])cc1 0.000

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

#8 COc1ccc(/C([O-])=N/[N](->[Ru+2])=C\c2cccs2)cc1 0.000

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

#9 COc1ccc(/C([O-])=[N](->[Ru+2])/N=C\c2cccs2)cc1 0.000

#10 COc1ccc(/C([O-])=N/[N](->[Ru+2])=C\c2cccs2)cc1 0.000

#10 COc1ccc(/C([O-])=N/N=C\c2ccc[s]2->[Ru+2])cc1 0.000

#11 COc1ccc(/C([O-])=N/N=C\c2ccc[s]2->[Ru+2])cc1 0.000

#11 COc1ccc(/C([O-])=N/N=C\c2c[cH]3->[Ru+2]<-[cH]3s2)cc1 0.000

#12 COc1ccc(/C([O-])=N/N=C\c2sc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#12 COc1ccc(/C([O-])=N/N=C\c2cccs2)[cH]2->[Ru+2]<-[cH]12 0.000

#13 COc1ccc(/C([O-])=N/N=C\c2c[cH](->[Ru+2])cs2)cc1 0.000

#13 COc1ccc(/C([O-])=N/N=C\c2sc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#14 COc1ccc(/C([O-])=N/N=C\c2cccs2)c[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#14 COc1ccc(/C([O-])=N/N=C\c2c[cH](->[Ru+2])cs2)cc1 0.000

#15 COc1ccc(/C([O-])=N/N=C\c2scc[cH]2->[Ru+2])cc1 0.000

#16 COc1ccc(/C([O-])=N/N=C\c2cccs2)[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#16 COc1ccc(/C([O-])=N/N=C\c2cccs2)c[cH]1->[Ru+2] 0.000

#17 COc1ccc(/C([O-])=N/N=C\c2cccs2)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#17 COc1ccc(/C([O-])=N/N=C\c2cccs2)[cH](->[Ru+2])c1 0.000

#18 COc1ccc(/C([O-])=N/N=C\c2scc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1 0.000

#18 COc1ccc2/C([O-])=N/N=C\c3sc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#19 COc1ccc(/C([O-])=N/N=C\c2sc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23)cc1 0.000

#19 COc1ccc2/C([O-])=N/N=C\c3scc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#20 COc1ccc(/C([O-])=N/N=C\c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cs2)cc1 0.000

#20 COc1ccc2/C([O-])=N/N=C\c3c[cH](->[Ru+2]4<-[cH]1[cH]->42)cs3 0.000

#21 COc1ccc(/C([O-])=N/N=C\c2sc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)cc1 0.000

#21 COc1ccc2/C([O-])=N/N=C\c3sc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#22 COc1ccc(/C([O-])=N/N=C\c2cccs2)[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#23 COc1ccc2/C([O-])=N/N=C\c3sc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#24 COc1ccc(/C([O-])=N/N=C\c2cccs2)[cH](->[Ru+2])c1 0.000

#25 COc1ccc2/C([O-])=N/N=C\c3scc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#26 COc1ccc2/C([O-])=N/N=C\c3c[cH](->[Ru+2]4<-[cH]1[cH]->42)cs3 0.000

Sequential multi-lig (v2) — 249 candidates

Pred: {"N": 2, "O": 2}