Compare #576 — BiometalDB

{"N": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: {"N": 1}

#2 CC(C)(C)c1ccc(/N=C/c2ccccc2[NH2]->[Ru+2])cc1 0.379

#3 CC(C)(C)c1ccc([N]2[Ru+2][CH]2c2ccccc2N)cc1 0.017

#4 CC(C)(C)c1ccc(/N=C/c2c[cH]3->[Ru+]4<-[cH](c2N)[cH]->43)cc1 0.000

#5 CC(C)(C)c1ccc(/N=C/c2c(N)[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#6 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#7 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(/C=N/c4ccc(C(C)(C)C)cc4)c3N)<-[cH]12 0.000

#8 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(/C=N/c4ccc(C(C)(C)C)cc4)c(N)[cH]->23)c1 0.000

#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(/C=N/c3ccc(C(C)(C)C)cc3)c(N)[cH]->12 0.000

#10 CC(C)(C)c1ccc(/N=C/c2ccc[cH](->[Ru+2])c2N)cc1 0.000

#11 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(N)c(/C=N/c4ccc(C(C)(C)C)cc4)[cH]->23)c1 0.000

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(N)c3/C=N/c3ccc(C(C)(C)C)cc3)<-[cH]12 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(/C=N/c4ccc(C(C)(C)C)cc4)c(N)c3)<-[cH]12 0.000

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(/N=C/c3ccccc3N)ccc(C(C)(C)C)[cH]->12 0.000

#15 CC(C)(C)c1ccc2/N=C/c3ccc[cH](->[Ru+2]4<-[cH]2[cH]->41)c3N 0.000

#16 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(N)c(/C=N/c3ccc(C(C)(C)C)cc3)[cH]->12 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc(N)c(/C=N/c4ccc(C(C)(C)C)cc4)c[cH]->23)c1 0.000

#18 CC(C)(C)c1ccc2/N=C/c3c(N)cc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#19 CC(C)(C)c1ccc2/N=C/c3c(N)ccc[cH]3->[Ru+2]3<-[cH]2[cH]->31 0.000

#20 CC(C)(C)c1ccc2/N=C/c3c(N)cc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(N)c(/C=N/c4ccc(C(C)(C)C)cc4)c3)<-[cH]12 0.000

#22 CC(C)(C)c1ccc2/N=C/c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cc3N 0.000

#23 CC(C)(C)c1ccc2/N=C/c3cc[cH](->[Ru+2]4<-[cH]2[cH]->41)cc3N 0.000

#24 CC(C)(C)c1ccc2/N=C/c3c[cH]4->[Ru+2](<-[cH]1c2)<-[cH]4cc3N 0.000

#25 CC(C)(C)c1ccc2/N=C/c3c[cH](->[Ru+2]4<-[cH]2[cH]->41)ccc3N 0.000

Sequential multi-lig (v2) — 216 candidates

Pred: {"N": 2}