Compare #800 — BiometalDB

{"N": 6}

Ground Truth

0.111

Single-lig

0.500

Sequential

+0.389

Δ Sequential

Single-ligand (v1) — 207 candidates

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

#2 C[N]1(C)CC[P](->[Pd+2]<-1)(c1ccccc1)c1ccccc1 0.845

#3 CN(C)CC[P](->[Pd+2])(c1ccccc1)c1ccccc1 0.203

#4 C[N](C)(->[Pd+2])CCP(c1ccccc1)c1ccccc1 0.002

#5 CN(C)CCP(c1ccccc1)c1c[cH]2->[Pd+2]34<-[cH]1[cH]->3[cH]->42 0.000

#6 CN(C)CCP(c1ccccc1)c1cc[cH]2->[Pd+]3<-[cH]1[cH]->32 0.000

#7 CN(C)CCP(c1ccccc1)c1c[cH]2->[Pd+]3<-[cH](c1)[cH]->32 0.000

#8 CN(C)CCP(c1ccccc1)c1cc[cH]2->[Pd+2]<-[cH]2c1 0.000

#9 CN(C)CCP(c1ccccc1)c1ccc[cH]2->[Pd+2]<-[cH]12 0.000

#10 CN(C)CCP(C1=C[CH]2[CH]3[CH]4[CH]1[Pd+2]234)c1ccccc1 0.000

#11 CN(C)CCP(C1=CC=C[CH]2[Pd+2][CH]12)c1ccccc1 0.000

#12 CN(C)CCP(c1ccccc1)c1cc[cH](->[Pd+2])cc1 0.000

#13 CN(C)CCP(c1ccccc1)c1ccc[cH](->[Pd+2])c1 0.000

#14 CN(C)CCP(c1ccccc1)c1cccc[cH]1->[Pd+2] 0.000

#15 CN(C)CCP1C2=CC=C[CH]3[CH]2[Pd+2]32[CH]3C=CC=C1[CH]32 0.000

#16 CN(C)CCP(C1=C[CH]2[Pd+2][CH]2C=C1)c1ccccc1 0.000

#17 CN(C)CCP1C2=C[CH]3[CH](C=C2)[Pd+2]32[CH]3C=CC=C1[CH]32 0.000

#18 CN(C)CCP1c2cccc[cH]2->[Pd+2]2<-[cH]3cccc1[cH]->23 0.000

#19 CN(C)CCP1c2cc[cH]3->[Pd+2](<-[cH]4ccccc41)<-[cH]3c2 0.000

#20 CN(C)CCP1C2=C[CH]3[CH](C=C2)[Pd+2]32[CH]3C=CC1=C[CH]32 0.000

#21 CN(C)CCP1c2ccc[cH](->[Pd+2]3<-[cH]4cccc1[cH]->34)c2 0.000

#22 CN(C)CCP1c2ccc[cH](->[Pd+2]3<-[cH]4ccc1c[cH]->34)c2 0.000

#23 CN(C)CCP1c2cc[cH](->[Pd+2]3<-[cH]4cccc1[cH]->34)cc2 0.000

#24 CN(C)CCP1c2cc[cH](->[Pd+2]3<-[cH]4ccc1c[cH]->34)cc2 0.000

Sequential multi-lig (v2) — 207 candidates

Pred: {"N": 12}