Compare #882 — BiometalDB

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

Ground Truth

0.667

Single-lig

0.400

Sequential

-0.267

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"P": 2}

#2 c1ccc(-c2nnc3[O][Ru+]<-[n]3c2-c2ccccc2)cc1 0.422

#3 c1ccc(-c2nnc([O][Ru+](<-[P](CP(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)<-[P](CP(c3c... 0.234

#4 c1ccc(-c2nc3[O][Ru+]<-[n](n3)c2-c2ccccc2)cc1 0.178

#5 c1ccc(-c2nnc3[O][Ru+]<-[cH]4ccccc4-c2n3)cc1 0.035

#6 [O-]c1nc(-c2ccccc2)c(-c2ccccc2)[n](->[Ru+2]<-[P](CP(c2ccccc2)c2ccccc2)(c2ccccc2)... 0.010

#7 c1ccc(-c2nc3[O][Ru+]<-[cH]4ccc(-c2nn3)cc4)cc1 0.001

#8 c1ccc(-c2nnc3[O][Ru+]<-[cH]4cccc(-c2n3)c4)cc1 0.001

#9 [O-]c1nnc(-c2ccccc2)c(-[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[cH]->73)n... 0.000

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

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

#12 [O-]c1nnc(-c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)c(-c2ccccc2)n1 0.000

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

#14 c1ccc(P(CP(c2ccccc2)c2ccc[cH]3->[Ru+2]<-[cH]23)c2ccccc2)cc1 0.000

#15 c1ccc(P(CP(c2ccccc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)c2ccccc2)cc1 0.000

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

#17 c1ccc(-c2nnc([O][Ru+]<-[cH]3ccc(P(CP(c4ccccc4)c4ccccc4)c4ccccc4)cc3)nc2-c2ccccc2... 0.000

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

#19 [O-]c1nnc(C2=C[CH]3[CH]4[CH]5[CH]2[Ru+2]345)c(-c2ccccc2)n1 0.000

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

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

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

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

#24 [O-]c1nnc(-c2ccccc2)c(-c2ccc[cH]3->[Ru+2](<-[cH]4cccc(P(CP(c5ccccc5)c5ccccc5)c5c... 0.000

#25 [O-]c1nnc(-c2ccccc2)c(-c2ccc[cH]3->[Ru+2](<-[cH]4ccccc4P(CP(c4ccccc4)c4ccccc4)c4... 0.000

#26 [O-]c1nnc(-c2ccc[cH]3->[Ru+2](<-[cH]4cccc(P(CP(c5ccccc5)c5ccccc5)c5ccccc5)c4)<-[... 0.000

#27 [O-]c1nnc(-c2ccc[cH]3->[Ru+2](<-[cH]4ccccc4P(CP(c4ccccc4)c4ccccc4)c4ccccc4)<-[cH... 0.000

#28 [O-]c1nnc(-c2cc[cH]3->[Ru+2](<-[cH]4ccc(P(CP(c5ccccc5)c5ccccc5)c5ccccc5)cc4)<-[c... 0.000

#29 [O-]c1nnc(-c2ccc[cH]3->[Ru+2](<-[cH]4ccc(P(CP(c5ccccc5)c5ccccc5)c5ccccc5)cc4)<-[... 0.000

#30 C1=C[CH]2[CH](C(P(CP(c3ccccc3)c3ccccc3)c3ccccc3)=C1)[Ru+2]21[CH]2C=CC=C(P(CP(c3c... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"O": 3, "P": 3}