Compare #669 — BiometalDB

{"N": 4}

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 243 candidates

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

#2 CC1=CC(=[O]->[Ir+2][N]1c1ccccc1)c1cccc(F)c1 0.683

#3 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ir+2]2345 0.559

#4 C/C(=C\C(=O)c1cccc(F)c1)[N]([Ir+2])c1ccccc1 0.459

#5 C/C(=C/C(=O)c1cccc(F)c1)[N]([Ir+2])c1ccccc1 0.402

#6 C/C1=C/C(=O)c2cc(F)cc[cH]2->[Ir+3]2<-[cH]3ccc([N-]1)c[cH]->23 0.003

#7 C/C(=C/C(=O)c1cccc(F)c1)[N-]c1ccc[cH]2->[Ir+3]<-[cH]12 0.001

#8 C/C1=C/C(=O)c2cc(F)c[cH]3->[Ir+3](<-[cH]4ccc([N-]1)cc4)<-[cH]23 0.000

#9 C/C1=C/C(=O)c2cc(F)[cH]3->[Ir+3](<-[cH]4cccc([N-]1)c4)<-[cH]3c2 0.000

#10 C/C(=C/C(=O)c1cccc(F)c1)[N-]c1cc[cH]2->[Ir+2]3<-[cH]1[cH]->32 0.000

#11 C/C1=C/C(=O)c2cccc(F)[cH]2->[Ir+3]2<-[cH]3ccc([N-]1)c[cH]->23 0.000

#12 C/C1=C/C(=O)c2cc(F)[cH]3->[Ir+3](<-[cH]4ccc([N-]1)cc4)<-[cH]3c2 0.000

#13 C/C1=C/C(=O)c2cc(F)c[cH]3->[Ir+3](<-[cH]4ccccc4[N-]1)<-[cH]23 0.000

#14 C/C1=C/C(=O)c2cc(F)c[cH]3->[Ir+3](<-[cH]4cccc([N-]1)c4)<-[cH]23 0.000

#15 C/C(=C/C(=O)c1cccc(F)c1)[N-]c1ccc[cH](->[Ir+3])c1 0.000

#16 C/C(=C/C(=O)c1cccc(F)c1)[N-]c1cc[cH]2->[Ir+3]<-[cH]2c1 0.000

#17 C/C(=C/C(=O)c1cc(F)[cH]2->[Ir+2]3<-[cH]1[cH]->32)[N-]c1ccccc1 0.000

#18 C/C1=C/C(=O)c2cc(F)c[cH](->[Ir+3]3<-[cH]4cccc([N-]1)[cH]->34)c2 0.000

#19 C/C1=C/C(=O)c2cc(F)c[cH](->[Ir+3]3<-[cH]4ccc([N-]1)c[cH]->34)c2 0.000

#20 C/C(=C/C(=O)c1cccc(F)c1)[N-]c1cccc[cH]1->[Ir+3] 0.000

#21 C/C1=C/C(=O)c2cccc(F)[cH]2->[Ir+3]2<-[cH]3cccc([N-]1)[cH]->23 0.000

#22 C/C(=C/C(=O)c1cccc(F)c1)[N-]c1c[cH]2->[Ir+3]34<-[cH]1[cH]->3[cH]->42 0.000

#23 C/C(=C/C(=[O]->[Ir+3])c1cccc(F)c1)[N-]c1ccccc1 0.000

#24 C/C(=C/C(=O)c1cccc(F)c1)[N-]c1cc[cH](->[Ir+3])cc1 0.000

#25 C/C([N-]c1ccccc1)=[CH](->[Ir+3])/C(=O)c1cccc(F)c1 0.000

#26 C/C(=C/C(=O)c1cccc(F)c1)[N-]C1=C[CH]2[Ir+3][CH]2C=C1 0.000

#27 C/C(=C/C(=O)c1cc[cH](->[Ir+3])c(F)c1)[N-]c1ccccc1 0.000

#28 C/C(=C/[C]1(c2cccc(F)c2)[O][Ir+3]1)[N-]c1ccccc1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 4}