Compare #881 — BiometalDB

{"S": 1, "N": 3, "P": 4}

Ground Truth

0.667

Single-lig

0.417

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"P": 2}

#2 c1ccc(-c2nnc3[SH-]->[Ru+2]<-[n]3c2-c2ccccc2)cc1 0.002

#3 [S-]c1nnc(-c2ccccc2)c(-c2ccccc2)[n]1->[Ru+2]<-[P](CP(c1ccccc1)c1ccccc1)(c1ccccc1... 0.000

#4 [S-]c1nnc(-c2ccccc2)c(-c2ccccc2)[n]1->[Ru+2] 0.000

#5 c1ccc(P(CP(c2ccccc2)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)c2ccccc2)cc1 0.000

#6 C1=C[CH]2[Ru+2][CH]2C(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)=C1 0.000

#7 [S-]c1nnc2-c3ccc[cH]4->[Ru+2](<-[cH]34)<-[n]1c2-c1ccccc1 0.000

#8 [S-]c1nnc(-c2ccccc2)c(C2=C[CH]3[Ru+2][CH]3C=C2)n1 0.000

#9 [S-]c1nnc(-c2ccccc2)c(-c2cc[cH]3->[Ru+2]<-[cH]3c2)n1 0.000

#10 [S-]c1nnc(-c2ccccc2)c(C2=CC=C[CH]3[Ru+2][CH]23)n1 0.000

#11 [S-]c1nnc(-c2ccccc2)c(-c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)n1 0.000

#12 [S-]c1nnc(-c2cc[cH]3->[Ru+2]<-[cH]3c2)c(-c2ccccc2)n1 0.000

#13 [S-]c1nnc(-c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)c(-c2ccccc2)n1 0.000

#14 [Ru+2]<-[cH]1ccccc1P(CP(c1ccccc1)c1ccccc1)c1ccccc1 0.000

#15 [S-]c1nnc(-c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)c(-c2ccccc2)n1 0.000

#16 C1=C[CH]2[CH]3C=C1P(c1ccccc1)CP(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]234 0.000

#17 [S-]c1nnc2-c3ccc[cH]4->[Ru+2](<-[cH]5ccccc5-c2n1)<-[cH]34 0.000

#18 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)CP(c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+2]243 0.000

#19 [S-]c1nnc2c(n1)C1=CC=C[CH]3[CH]1[Ru+2]31[CH]3C=CC2=C[CH]31 0.000

#20 [S-]c1nnc2c(n1)C1=C[CH]3[CH](C=C1)[Ru+2]31[CH]3C=CC=C2[CH]31 0.000

#21 [S-]c1nnc2-c3cccc[cH]3->[Ru+2]3<-[cH]4cccc(-c2n1)[cH]->34 0.000

#22 [S-]c1nnc2-c3cc[cH](->[Ru+2]4<-[cH]5cccc(-c2n1)[cH]->45)cc3 0.000

#23 [S-]c1nnc2-c3ccc[cH]4->[Ru+2](<-[cH]5cccc(-c2n1)c5)<-[cH]34 0.000

#24 [S-]c1nnc2-c3ccc[cH](->[Ru+2]4<-[cH]5cccc(-c2n1)[cH]->45)c3 0.000

#25 [S-]c1nnc(-c2ccccc2)c(-c2ccc[cH](->[Ru+2])c2)n1 0.000

#26 [S-]c1nnc(-c2ccccc2)c(-c2cc[cH](->[Ru+2])cc2)n1 0.000

#27 [S-]c1nnc(-c2ccccc2)c(-c2cc[cH]3->[Ru+2](<-[cH]4cccc(P(CP(c5ccccc5)c5ccccc5)c5cc... 0.000

#28 [S-]c1nnc(-c2cc[cH]3->[Ru+2](<-[cH]4ccccc4P(CP(c4ccccc4)c4ccccc4)c4ccccc4)<-[cH]... 0.000

#29 [S-]c1nnc(C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC(P(CP(c4ccccc4)c4ccccc4)c4ccccc4)=... 0.000

#30 [S-]c1nnc(C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC=C(P(CP(c4ccccc4)c4ccccc4)c4ccccc4... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"S": 3, "P": 6}