Compare #536 — BiometalDB

{"N": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 c1ccc2c(c1)c1[NH2]->[Ru+2]<-[NH2]c1c1ccccc12 0.778

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.364

#4 Nc1c([NH2]->[Ru+2])c2ccccc2c2ccccc12 0.018

#5 Nc1c2c(c3ccccc3c1N)C=C[CH]1[Ru+2][CH]21 0.007

#6 Nc1c(N)c2c(cc[cH]3->[Ru+2]<-[cH]23)c2ccccc12 0.002

#7 Nc1c(N)c2ccccc2c2c1=C[CH]1[Ru+2][CH]1C=2 0.001

#8 Nc1c(N)c2c[cH]3->[Ru+]4<-[cH](c2c2ccccc12)[cH]->43 0.001

#9 Nc1c(N)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)c2ccccc12 0.000

#10 Nc1c(N)c2c(c3ccccc13)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(N)c(N)c5ccccc5c4c3)<-[cH]12 0.000

#12 Nc1c(N)c2c3c4c1C=C[CH]1[CH]4[Ru+2]14[CH](C=C3)[CH]24 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c5ccccc5c(N)c(N)c4[cH]->23)c1 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c(N)c(N)c5ccccc5c4[cH]->23)c1 0.000

#15 Nc1c(N)c2c3c4c1C=C[CH]1[CH]4[Ru+2]14[CH](C=C2)[CH]34 0.000

#16 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c4ccccc4c(N)c(N)c3[cH]->12 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)c(N)c(N)c3ccccc34)<-[cH]12 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c5ccccc5c(N)c(N)c43)<-[cH]12 0.000

#19 Nc1c(N)c2c[cH]3->[Ru+2]4<-[cH]5ccc1c(c5)c2c[cH]->43 0.000

#20 Nc1c(N)c2c3cc[cH]4->[Ru+2](<-[cH]5cccc3c15)<-[cH]24 0.000

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

#22 Nc1c(N)c2c3ccc[cH]2->[Ru+2]2<-[cH]4ccc1c3[cH]->24 0.000

#23 Nc1c(N)c2c3cc[cH]4->[Ru+2](<-[cH]5cccc1c35)<-[cH]24 0.000

#24 Nc1c(N)c2cc[cH]3->[Ru+2]4<-[cH]5ccc1c(c5)c2[cH]->43 0.000

#25 Nc1c(N)c2ccc[cH]3->[Ru+2]4<-[cH]5cc1c(c[cH]->45)c23 0.000

#26 Nc1c(N)c2ccc[cH](->[Ru+2])c2c2ccccc12 0.000

#27 Nc1c(N)c2c(ccc[cH]2->[Ru+2])c2ccccc12 0.000

#28 Nc1c(N)c2c[cH](->[Ru+2])ccc2c2ccccc12 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: C:6(eta)