Compare #104 — BiometalDB

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

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 254 candidates

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

#2 C1=CC2NC=C(/C=[N]3\N=C([O][Ru+]<-3)c3ccccc3)C2C=C1 0.556

#2 C1=CC2NC=C(/C=[N]3\N=C([O][Ru+]<-3)c3ccccc3)C2C=C1 0.540

#2 C1=CC2NC=C(/C=[N]3\N=C([O][Ru+]<-345678<-[cH]3[cH]->4[cH]->5[cH]->6[cH]->7[cH]->... 0.070

#3 C1=C[CH]2[Ru+2][CH]2C=C1 0.022

#3 C1=CC2NC=C(/C=[N]3/N=C([O][Ru+]<-3)c3ccccc3)C2C=C1 0.250

#3 C1=CC2NC=C(/C=[N]3\N=C([O][Ru+]<-3456[CH]3C=C[CH]4[CH]5[CH]36)c3ccccc3)C2C=C1 0.050

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

#4 [Ru+][O]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccccc1 0.000

#4 C1=CC2NC=C(/C=[N]3\N=C([O][Ru+]<-34[CH]3C=CC=C[CH]34)c3ccccc3)C2C=C1 0.010

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

#5 C1=CC2NC=C(/C=N\N=C3/[O][Ru+]4[CH]5C=CC=C[C]354)C2C=C1 0.000

#5 C1=CC2NC=C(/C=[N]3\N=C([O][Ru+]<-3456<-[cH]3cc[cH]->4[cH]->5[cH]->63)c3ccccc3)C2... 0.000

#6 C1=CC2NC=C(/C=N\[N]3->[Ru+][O]C=3c3ccccc3)C2C=C1 0.001

#6 C1=CC2C3/C=N\N=C(/[O][Ru+]<-[NH](C=3)C2C=C1)c1ccccc1 0.000

#6 C1=CC2NC=C(/C=[N]3\N=C([O][Ru+]<-34<-[cH]3cccc[cH]->43)c3ccccc3)C2C=C1 0.000

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

#7 C1=CC2NC=C(/C=N\[N]3->[Ru+][O]C=3c3ccccc3)C2C=C1 0.000

#7 C1=CC2NC=C(/C=[N]3\N=C([O][Ru+]<-3<-[cH]3ccccc3)c3ccccc3)C2C=C1 0.000

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

#8 [O-]/C(=N\N=C/C1=CNC2C1C=C[CH]1[Ru+2][CH]12)c1ccccc1 0.000

#8 C1=CC2NC=C(/C=[N]3\N=C([O][Ru]<-345<-[cH]3ccc[cH]->4[cH]->53)c3ccccc3)C2C=C1 0.000

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

#9 [O-]/C(c1ccccc1)=[N]1->[Ru+2]<-[N]/1=C/C1=CNC2C=CC=CC12 0.000

#10 [Ru+2]<-[O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccccc1 0.000

#11 [O-]/C(=N\N=C/C1=CNC2C=C[CH]3[Ru+2][CH]3C12)c1ccccc1 0.000

#12 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[c... 0.000

#12 [O-]/C(=N\[N](->[Ru+2])=C/C1=CNC2C=CC=CC12)c1ccccc1 0.000

#13 [O-]/C(=N\N=C/C1=CNC2C=[C]3[Ru+2][C]3=CC12)c1ccccc1 0.000

#13 [O-]/C(c1ccccc1)=[N](->[Ru+2])\N=C/C1=CNC2C=CC=CC12 0.000

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

#14 [O-]/C(=N\N=C/C1=C[NH](->[Ru+2])C2C=CC=CC12)c1ccccc1 0.000

#15 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#15 [O-]/C(=N\N=C/C1=CNC2C1[CH]1[CH]3[CH]4[CH]2[Ru+2]143)c1ccccc1 0.000

#16 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#16 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[c... 0.000

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

#17 [O-]/C(=N\N=C/C1=CNC2C=[C]3[Ru+2][C]3=CC12)c1ccccc1 0.000

#18 [O-]/C(=N\N=C/C1=CNC2C=C[CH](->[Ru+2])=CC12)c1ccccc1 0.000

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

#19 [O-]/C(=N\N=C/C1=CNC2C=[CH](->[Ru+2])C=CC12)c1ccccc1 0.000

#19 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#20 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#20 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#21 [O-]/C(=N\N=C/C1=CNC2C=CC=[CH](->[Ru+2])C12)c1ccccc1 0.000

#21 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#22 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#22 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#23 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1ccc[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)c1 0.000

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

#24 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1cc[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]2c1 0.000

#24 [O-]/C(=N\N=C/C1=CNC2C1C=CC=[CH]2->[Ru+2])c1ccccc1 0.000

#25 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1cccc[cH]1->[Ru+2]1<-[cH]2cccc[cH]->12 0.000

#25 [O-]/C(=N\N=C/C1=CNC2C=C[CH](->[Ru+2])=CC12)c1ccccc1 0.000

#26 [O-]/C(=N\N=C/C1=CNC2C=[CH](->[Ru+2])C=CC12)c1ccccc1 0.000

#27 [O-]/C(=N\N=C/C1=CNC2C=CC=[CH](->[Ru+2])C12)c1ccccc1 0.000

#28 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#29 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#30 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1cc[cH](->[Ru+2])cc1 0.000

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

#32 [O-]/C(=N\N=C/C1=CNC2C=CC=CC12)c1cccc[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 254 candidates

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