Compare #35 — BiometalDB

{"N": 3, "P": 1, "O": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 190 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.995

#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.990

#2 CCOC(=O)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234<-[P]12CN3CN(CN(C3)C1)C2 0.350

#3 CCOC(=[O]->[Ru+2])c1ccccc1 0.193

#3 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.020

#3 CCOC(=O)C1=C[CH]2[CH](C=C1)[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.210

#4 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.053

#4 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.010

#4 CCOC(=O)C1=CC=C[CH]2[CH]1[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.170

#5 CCOC(=O)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.038

#5 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.000

#5 CCOC(=O)c1cc[cH]2->[Ru+]3(<-[cH]1[cH]->32)<-[P]12CN3CN(CN(C3)C1)C2 0.040

#6 CCOC(=O)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.007

#6 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000

#6 CCOC(=O)[c]12->[Ru+2]3456(<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62)<-[P]12CN3CN(CN... 0.030

#7 CCOC(=O)c1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.006

#7 CCOC(=O)c1c[cH]2->[Ru+2]34(<-[cH]1[cH]->3[cH]->42)<-[P]12CN3CN(CN(C3)C1)C2 0.020

#8 CCOC(=O)c1ccc[cH]2->[Ru+2]<-[cH]12 0.006

#8 CCOC(=[O]->[Ru+2]<-[P]12CN3CN(CN(C3)C1)C2)c1ccccc1 0.010

#9 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.006

#9 CCOC(=O)c1ccc[cH]2->[Ru+2](<-[cH]12)<-[P]12CN3CN(CN(C3)C1)C2 0.010

#10 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.005

#10 CCOC(=O)c1cc[cH]2->[Ru+2](<-[cH]2c1)<-[P]12CN3CN(CN(C3)C1)C2 0.010

#11 CCOC(=O)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.003

#11 CCOC(=O)c1c[cH]2->[Ru+]3(<-[cH](c1)[cH]->32)<-[P]12CN3CN(CN(C3)C1)C2 0.010

#12 CCOC(=O)C1=C[CH]2[Ru+2][CH]2C=C1 0.002

#12 CC[O](->[Ru+2]<-[P]12CN3CN(CN(C3)C1)C2)C(=O)c1ccccc1 0.000

#13 CCOC(=O)c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.002

#13 CCOC(=O)c1cccc[cH]1->[Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.000

#14 CC[O](->[Ru+2])C(=O)c1ccccc1 0.001

#14 CCOC(=O)c1ccc[cH](->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)c1 0.000

#15 CCOC(=O)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#15 CCOC(=O)c1cc[cH](->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000

#16 CCOC(=O)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#17 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000

#18 CCOC(=O)c1ccc[cH](->[Ru+2])c1 0.000

#19 CCOC(=O)c1cc[cH](->[Ru+2])cc1 0.000

#20 CCOC(=O)c1cccc[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 190 candidates

Pred: {"P": 2}