Compare #538 — BiometalDB

{"N": 2}

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: {"N": 2}

#2 O=C1c2ccccc2C(=O)c2c1ccc1[NH2]->[Ru+]<-[NH2]c12 0.605

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.284

#4 Nc1ccc2c(c1N)C(=O)c1ccccc1[C]21[O][Ru+2]1 0.010

#5 Nc1ccc2c(c1[NH2]->[Ru+2])C(=O)c1ccccc1C2=O 0.005

#6 Nc1ccc2c(c1N)C(=O)c1ccccc1C2=[O]->[Ru+2] 0.002

#7 Nc1ccc2c(c1N)C(=O)c1cc[cH]3->[Ru+2]<-[cH]3c1C2=O 0.001

#8 Nc1ccc2c(c1N)C(=O)[c]13->[Ru+2]4567<-[cH]([cH]->4[cH]->51)[cH]->6[c]->73C2=O 0.001

#9 Nc1ccc2c(c1N)C(=O)c1c(c[cH]3->[Ru+]4<-[cH]1[cH]->43)C2=O 0.000

#10 Nc1ccc2c(c1N)C(=O)c1c([cH]3->[Ru+2]45<-[cH]1[cH]->4[cH]->53)C2=O 0.000

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

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3C(=O)c3ccc(N)c(N)c3C4=O)<-[cH]12 0.000

#13 Nc1c2c3[cH]4->[Ru+2](<-[cH]5cccc(c5C3=O)C2=O)<-[cH]4c1N 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c([cH]->23)C(=O)c2ccc(N)c(N)c2C4=O)c1 0.000

#15 Nc1c[cH]2->[Ru+2]3<-[cH]4ccc5c([cH]->34)C(=O)c(c1N)c2C5=O 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(N)c(N)c4c([cH]->23)C(=O)c2ccccc2C4=O)c1 0.000

#17 Nc1c[cH]2->[Ru+2]3<-[cH]4ccc5c([cH]->34)C(=O)c2c(c1N)C5=O 0.000

#18 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4c(c[cH]->23)C(=O)c2c(ccc(N)c2N)C4=O)c1 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(N)c(N)c4c3C(=O)c3ccccc3C4=O)<-[cH]12 0.000

#20 Nc1c2c3c[cH](->[Ru+2]4<-[cH]5ccc(c([cH]->45)C3=O)C2=O)c1N 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)C(=O)c3ccc(N)c(N)c3C4=O)<-[cH]12 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)C(=O)c3c(ccc(N)c3N)C4=O)<-[cH]12 0.000

#23 Nc1c[cH]2->[Ru+2]3<-[cH]4cc5c(c[cH]->34)C(=O)c2c(c1N)C5=O 0.000

#24 Nc1c2c3[cH]4->[Ru+2](<-[cH]5ccc(c(c5)C2=O)C3=O)<-[cH]4c1N 0.000

#25 Nc1c2c(c[cH](->[Ru+2])c1N)C(=O)c1ccccc1C2=O 0.000

Sequential multi-lig (v2) — 216 candidates