Compare #792 — BiometalDB

{"N": 5, "P": 1, "S": 1}

Ground Truth

0.286

Single-lig

0.000

Sequential

-0.286

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 1, "S": 1}

#2 Cc1ccc(S(=O)(=O)[N]2[Ru][S]/C2=N\c2ccccc2)cc1 0.999

#3 Cc1ccc(S(=O)(=O)[N-]C2=N[C]34C=CC=C[CH]3[Ru+]4[S]2)cc1 0.211

#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.065

#5 Cc1ccc(S(=O)(=O)[N-]C2[S][Ru+]<-[N]=2c2ccccc2)cc1 0.035

#6 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.034

#7 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000

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

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

#10 Cc1ccc(S(=O)(=O)[N-]/C(=N/c2ccccc2)[SH-]->[Ru+2])cc1 0.000

#11 Cc1ccc(S2(=O)[N-]/C([S-])=[N](->[Ru+2]<-[O]=2)/c2ccccc2)cc1 0.000

#12 Cc1ccc(S(=O)(=O)[N-]/C([S-])=[N](->[Ru+2])/c2ccccc2)cc1 0.000

#13 Cc1ccc(S(=O)([N-]/C([S-])=N/c2ccccc2)=[O]->[Ru+2])cc1 0.000

#14 Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#15 Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/c2cc[cH]3->[Ru+2]<-[cH]3c2)cc1 0.000

#16 Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/C2=C[CH]3[CH]4[CH]5[CH]2[Ru+2]345)cc1 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(C)ccc(S(=O)(=O)[N-]/C([S-])=N/c4ccccc4)[cH]-... 0.000

#18 Cc1ccc2S(=O)(=O)[N-]/C([S-])=N/c3ccc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#19 Cc1ccc2S(=O)(=O)[N-]/C([S-])=N/c3cccc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#20 Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/c2cccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23... 0.000

#21 Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/c2ccccc2)c[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]... 0.000

#22 Cc1ccc2S(=O)(=O)[N-]/C([S-])=N/c3ccc[cH](->[Ru+2]4<-[cH]1[cH]->42)c3 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(C)ccc(S(=O)(=O)[N-]/C([S-])=N/c3ccccc3)[cH]... 0.000

#24 Cc1ccc2S(=O)(=O)[N-]/C([S-])=N/c3cc[cH](->[Ru+2]4<-[cH]1[cH]->42)cc3 0.000

#25 Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c... 0.000

#26 Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/c2ccc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23... 0.000

#27 Cc1ccc2S(=O)(=O)[N-]/C([S-])=N/c3ccc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#28 Cc1ccc(S(=O)(=O)[N-]/C([S-])=N/c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"P": 3, "S": 1, "N": 1}