Compare #537 — BiometalDB

{"N": 4}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"N": 2}

#2 c1ccc2nc3cc4[NH2]->[Ru+2]<-[NH2]c4cc3nc2c1 0.676

#3 Nc1cc2c(cc1N)[n]1->[Ru+2]<-[n]2c2ccccc21 0.445

#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.244

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.032

#6 Nc1cc2nc3ccccc3nc2cc1[NH2]->[Ru+2] 0.008

#7 Nc1cc2nc3c(nc2cc1N)[CH]1[Ru+2][CH]1C=C3 0.002

#8 Nc1cc2nc3cc[cH]4->[Ru+2]<-[cH]4c3nc2cc1N 0.000

#9 Nc1cc2nc3c[cH]4->[Ru+]5<-[cH](c3nc2cc1N)[cH]->54 0.000

#10 Nc1cc2nc3c4cc[cH]5->[Ru+2](<-[cH]35)<-[n]4c2cc1N 0.000

#11 Nc1cc2nc3c(nc2cc1N)[CH]1[CH]2[CH]4[CH]3[Ru+2]142 0.000

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

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

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c(N)c(N)cc4nc5ccccc5nc43)<-[cH]12 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4nc5cc(N)c(N)cc5nc4[cH]->23)c1 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4nc5cc(N)c(N)cc5nc43)<-[cH]12 0.000

#17 Nc1cc2nc3cc[cH]4->[Ru+2]5<-[cH](c1N)c2nc3[cH]->54 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc5cc(N)c(N)cc5nc4c3)<-[cH]12 0.000

#19 Nc1cc2nc3c4cc[cH]5->[Ru+2](<-[cH](c1N)c2n4)<-[cH]35 0.000

#20 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3nc4cc(N)c(N)cc4nc3[cH]->12 0.000

#21 Nc1cc2nc3ccccc3nc2[cH](->[Ru+2])c1N 0.000

#22 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4nc5cc(N)c(N)cc5nc4c[cH]->23)c1 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3nc4cc(N)c(N)cc4nc3c[cH]->12 0.000

#24 Nc1cc2nc3c[cH]4->[Ru+2]5<-[cH](c1N)c2nc3c[cH]->54 0.000

#25 Nc1cc2nc3ccc[cH](->[Ru+2])c3nc2cc1N 0.000

#26 Nc1cc2nc3cc[cH](->[Ru+2])cc3nc2cc1N 0.000

Sequential multi-lig (v2) — 225 candidates