Compare #105 — BiometalDB

{"O": 1, "N": 3}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 271 candidates

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

#2 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru+][O]2)cc1 0.563

#2 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru+][O]2)cc1 0.550

#2 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru+]34567([O]2)<-[cH]2[cH]->3[cH]->4[cH]... 0.070

#3 Clc1ccc(C2=N/[N](=C/C3=CNC4C=CC=CC34)->[Ru+][O]2)cc1 0.260

#3 Clc1ccc(C2=N/[N](=C/C3=CNC4C=CC=CC34)->[Ru+][O]2)cc1 0.250

#3 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru+]345([O]2)[CH]2C=C[CH]3[CH]4[CH]25)cc... 0.060

#4 C1=C[CH]2[Ru+2][CH]2C=C1 0.021

#4 Clc1ccc(/C(=N/N=C\C2=CNC3C=CC=CC23)[O][Ru+])cc1 0.000

#4 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru+]3([O]2)[CH]2C=CC=C[CH]23)cc1 0.010

#5 Clc1ccc(/C(=N/N=C\C2=CNC3C=CC=CC23)[O][Ru+])cc1 0.002

#5 Clc1ccc(/C2=N/N=C\C3=C[NH](->[Ru+][O]2)C2C=CC=CC32)cc1 0.000

#5 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru+]345([O]2)<-[cH]2cc[cH]->3[cH]->4[cH]... 0.000

#6 [cH]12->[Ru+2]3456<-[cH]1[cH]->3[cH]->4[cH]->5[cH]->62 0.001

#6 Clc1ccc(C2[O][Ru+]<-[N]=2/N=C\C2=CNC3C=CC=CC23)cc1 0.000

#6 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru+]3([O]2)<-[cH]2cccc[cH]->32)cc1 0.000

#7 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.001

#7 [O-]/C(=N\N=C/C1=CNC2C1C=C[CH]1[Ru+2][CH]12)c1ccc(Cl)cc1 0.000

#7 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru+]([O]2)<-[cH]2ccccc2)cc1 0.000

#8 Clc1ccc(/C2=N/N=C\C3=C[NH](->[Ru+][O]2)C2C=CC=CC32)cc1 0.001

#8 [O-]/C(c1ccc(Cl)cc1)=[N]1->[Ru+2]<-[N]/1=C/C1=CNC2C=CC=CC12 0.000

#8 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru]34([O]2)<-[cH]2ccc[cH]->3[cH]->42)cc1 0.000

#9 Clc1ccc(C2[O][Ru+]<-[N]=2/N=C\C2=CNC3C=CC=CC23)cc1 0.000

#9 Clc1ccc(/C(=N/N=C\C2=CNC3C=CC=CC23)[O-]->[Ru+2])cc1 0.000

#10 c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#10 [O-]/C(=N\N=C/C1=CNC2C=C[CH]3[Ru+2][CH]3C12)c1ccc(Cl)cc1 0.000

#11 c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#11 [O-]/C(=N\[N](->[Ru+2])=C/C1=CNC2C=CC=CC12)c1ccc(Cl)cc1 0.000

#12 [Ru+2]<-[cH]1ccccc1 0.000

#12 [O-]/C(c1ccc(Cl)cc1)=[N](->[Ru+2])\N=C/C1=CNC2C=CC=CC12 0.000

#13 [O-]/C(c1ccc(Cl)cc1)=[N]1->[Ru+2]<-[N]/1=C/C1=CNC2C=CC=CC12 0.000

#13 [O-]/C(=N\N=C/C1=C[NH](->[Ru+2])C2C=CC=CC12)c1ccc(Cl)cc1 0.000

#14 Clc1ccc(/C(=N/N=C\C2=CNC3C=CC=CC23)[O-]->[Ru+2])cc1 0.000

#14 [O-]/C(=N\N=C/C1=CNC2C1[CH]1[CH]3[CH]4[CH]2[Ru+2]143)c1ccc(Cl)cc1 0.000

#15 [O-]/C(=N\N=C/C1=CNC2C=C[CH]3[Ru+2][CH]3C12)c1ccc(Cl)cc1 0.000

#15 [O-]/C(=N\N=C/C1=CNC2C=[C]3[Ru+2][C]3=CC12)c1ccc(Cl)cc1 0.000

#16 [O-]/C(=N\[N](->[Ru+2])=C/C1=CNC2C=CC=CC12)c1ccc(Cl)cc1 0.000

#16 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccc(Cl)[cH]2->[Ru+2]<-[cH]12 0.000

#17 [O-]/C(c1ccc(Cl)cc1)=[N](->[Ru+2])\N=C/C1=CNC2C=CC=CC12 0.000

#17 [O-]/C(=N\N=C/C1=CNC2C1C=CC=[CH]2->[Ru+2])c1ccc(Cl)cc1 0.000

#18 [O-]/C(=N\N=C/C1=C[NH](->[Ru+2])C2C=CC=CC12)c1ccc(Cl)cc1 0.000

#18 [O-]/C(=N\N=C/C1=CNC2C=C[CH](->[Ru+2])=CC12)c1ccc(Cl)cc1 0.000

#19 [O-]/C(=N\N=C/C1=CNC2C1[CH]1[CH]3[CH]4[CH]2[Ru+2]143)c1ccc(Cl)cc1 0.000

#19 [O-]/C(=N\N=C/C1=CNC2C=[CH](->[Ru+2])C=CC12)c1ccc(Cl)cc1 0.000

#20 [O-]/C(=N\N=C/C1=CNC2C=[C]3[Ru+2][C]3=CC12)c1ccc(Cl)cc1 0.000

#20 [O-]/C(=N\N=C/C1=CNC2C=CC=[CH](->[Ru+2])C12)c1ccc(Cl)cc1 0.000

#21 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccc(Cl)[cH]2->[Ru+2]<-[cH]12 0.000

#21 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccc(Cl)[cH](->[Ru+2])c1 0.000

#22 [O-]/C(=N\N=C/C1=CNC2C1C=CC=[CH]2->[Ru+2])c1ccc(Cl)cc1 0.000

#22 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccc(Cl)c[cH]1->[Ru+2] 0.000

#23 [O-]/C(=N\N=C/C1=CNC2C=C[CH](->[Ru+2])=CC12)c1ccc(Cl)cc1 0.000

#24 [O-]/C(=N\N=C/C1=CNC2C=[CH](->[Ru+2])C=CC12)c1ccc(Cl)cc1 0.000

#25 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccc(Cl)[cH](->[Ru+2])c1 0.000

#26 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccc(Cl)c[cH]1->[Ru+2] 0.000

#27 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccc(Cl)[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]12 0.000

#28 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccc(Cl)c[cH]1->[Ru+2]1<-[cH]2cccc[cH]->12 0.000

Sequential multi-lig (v2) — 271 candidates

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