Compare #108 — BiometalDB

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

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 247 candidates

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

#2 Clc1ccc(C2=N/[N](=C\C3=CNC4C=CC=CC34)->[Ru+][O]2)cc1 0.549

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#3 Clc1ccc(C2=N/[N](=C/C3=CNC4C=CC=CC34)->[Ru+][O]2)cc1 0.249

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.004

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

#5 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.003

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(/C([O-])=N/N=C\C4=CNC5C=CC=CC45)ccc3Cl)<-[c... 0.000

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

#25 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(Cl)ccc(/C([O-])=N/N=C\C4=CNC5C=CC=CC45)[cH]-... 0.000

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

#27 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(Cl)ccc3/C([O-])=N/N=C\C3=CNC4C=CC=CC34)<-[c... 0.000

#28 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(Cl)ccc(/C([O-])=N/N=C\C3=CNC4C=CC=CC34)[cH]... 0.000

Sequential multi-lig (v2) — 247 candidates

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