Compare #611 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: C:6(eta)

#2 Cc1cc(C)n(C(C(O)[C]23[CH]4[CH]5[CH]6[C]2([Fe][CH]2C=CC=C2)[Ru]5643)n2nc(C)cc2C)n... 0.476

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.453

#4 Cc1cc(C)n(C(C(O)C2=CC=C[CH]2[Fe][C]23[CH]4[CH]5[CH]6[CH]2[Ru]5643)n2nc(C)cc2C)n1 0.304

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.164

#6 Cc1cc(C)[n]2->[Ru+2]34<-[n]5c(C)cc(C)n5C(C(O)[C]35[CH]([Fe][CH]3C=CC=C3)C=C[CH]5... 0.050

#7 Cc1cc(C)[n]2->[Ru+2]<-[n]3c(C)cc(C)n3C(C(O)C3=CC=C[CH]3[Fe][CH]3C=CC=C3)n12 0.022

#8 Cc1cc(C)[n]2->[Ru+2]3<-[OH]C(C4=CC=C[CH]4[Fe][CH]4C=CC=C4)C(n12)n1c(C)cc(C)[n]->... 0.017

#9 Cc1cc(C)n(C(C(O)[C]23[Ru+2][CH]2C=C[CH]3[Fe][CH]2C=CC=C2)n2nc(C)cc2C)n1 0.003

#10 Cc1cc(C)n(C(C(O)C2=C[CH]3[Ru+2][CH]3[CH]2[Fe][CH]2C=CC=C2)n2nc(C)cc2C)n1 0.000

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

#12 Cc1cc(C)n(C(C(O)C2=CC=C[CH]2[Fe][CH]2C=C[CH]3[Ru+2][CH]23)n2nc(C)cc2C)n1 0.000

#13 Cc1cc(C)n(C(C(O)C2=CC=C[CH]2[Fe][CH]2[CH]3[CH]4[CH]5[CH]2[Ru+2]345)n2nc(C)cc2C)n... 0.000

#14 Cc1cc(C)n(C2C([OH]->[Ru+2]<-[n]3c(C)cc(C)n32)C2=CC=C[CH]2[Fe][CH]2C=CC=C2)n1 0.000

#15 Cc1cc(C)n(C(C(O)C2=CC=C[CH]2[Fe][CH]2C=CC=C2)n2c(C)cc(C)[n]2->[Ru+2])n1 0.000

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

#17 Cc1cc(C)n(C(C(O)C2=[C]3[Ru+2][C]3=C[CH]2[Fe][CH]2C=CC=C2)n2nc(C)cc2C)n1 0.000

#18 Cc1cc(C)n(C(C([OH]->[Ru+2])C2=CC=C[CH]2[Fe][CH]2C=CC=C2)n2nc(C)cc2C)n1 0.000

#19 Cc1cc(C)n(C(C(O)C2=CC=C[CH]2[Fe][CH]2C=[C]3[Ru+2][C]3=C2)n2nc(C)cc2C)n1 0.000

#20 Cc1cc(C)n(C(C(O)C2=CC=[CH](->[Ru+2])[CH]2[Fe][CH]2C=CC=C2)n2nc(C)cc2C)n1 0.000

#21 Cc1cc(C)n(C(C(O)C2=CC=C[CH]2[Fe][CH]2C=CC=[CH]2->[Ru+2])n2nc(C)cc2C)n1 0.000

#22 Cc1cc(C)n(C(C(O)C2=CC=C[CH]2[Fe][CH]2C=CC=C2)n2nc(C)[cH](->[Ru+2]3<-[cH]4c(C)ccc... 0.000

#23 Cc1cc(C)n(C(C(O)C2=[CH](->[Ru+2])C=C[CH]2[Fe][CH]2C=CC=C2)n2nc(C)cc2C)n1 0.000

#24 Cc1cc(C)n(C(C(O)C2=CC=C[CH]2[Fe][CH]2C=CC=C2)n2nc(C)[cH](->[Ru+2])c2C)n1 0.000

#25 Cc1cc(C)n(C(C(O)C2=CC=C[CH]2[Fe][CH]2C=C[CH](->[Ru+2])=C2)n2nc(C)cc2C)n1 0.000

#26 Cc1cc(C)n(C(C(O)C2=C[CH](->[Ru+2])=C[CH]2[Fe][CH]2C=CC=C2)n2nc(C)cc2C)n1 0.000

#27 Cc1cc(C)n(C(C(O)[C]23[CH]4[CH]5[CH]6[C]27[Fe][C]28[CH]9[CH]%10[CH]%11[CH]2[Ru-]%... 0.000

Sequential multi-lig (v2) — 234 candidates