Compare #692 — BiometalDB

{"N": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"O": 2, "P": 1}

#2 CC(C)c1cc2S3(=O)[O][Rh+2](<-[O]=3)<-[P](c3ccccc3)(c3ccccc3)c3ccccc3C=Nc1c(C(C)C)... 0.000

#3 CC(C)c1cc(S2(=O)[O][Rh+2]<-[O]=2)cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccccc1 0.000

#4 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1c[cH]2->[Rh+3]34<-[cH... 0.000

#5 Cc1c(C)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)[cH]2->[Rh+3]2<-[cH]3cc(C=Nc4c(C(C)C)cc(S(=O... 0.000

#6 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccc[cH]2->[Rh+3]3<-[cH]4cccc(P(c5ccccc5)... 0.000

#7 Cc1c(C)c(-c2cc(C(F)(F)F)[cH](->[Rh+3]3<-[cH]4ccc(C=Nc5c(C(C)C)cc(S(=O)(=O)[O-])c... 0.000

#8 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Rh+3]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5C=Nc1c2C(C)C... 0.000

#9 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c2P(c3ccccc3)c3cc[cH](->[Rh+3]4<-[cH](cc... 0.000

#10 Cc1c(C)c(-c2cc(C(F)(F)F)[cH](->[Rh+3]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5C=Nc5c(C(C)C... 0.000

#11 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1cc[cH]2->[Rh+3]3<-[cH]4cccc(P(c5ccccc5)c... 0.000

#12 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(C1=C[CH]2[Rh+3][CH]2C=C1)c1ccccc... 0.000

#13 Cc1c(C)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)[cH]2->[Rh+3])[c-](C)c1C 0.000

#14 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccc[cH](->[Rh+3])c1 0.000

#15 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c[cH]2->[Rh+3]3<-[cH]4ccc(P(c5ccccc5)c1c... 0.000

#16 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c[cH]2->[Rh+3]3<-[cH]4cccc(P(c5ccccc5)c1... 0.000

#17 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c[cH]2->[Rh+2]3<-[cH](c1P(c1ccccc1)c1ccc... 0.000

#18 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1cc[cH]2->[Rh+3]3<-[cH]4ccc(P(c5ccccc5)c1... 0.000

#19 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Rh+3]3<-[cH]4cc(C=Nc1c2C(C)C)c(P(c1ccccc1)c1cccc... 0.000

#20 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=CC1=C(P(c2ccccc2)c2ccccc2)C=C[CH]2[Rh+3][CH... 0.000

#21 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1c2cc[cH](->[Rh+3]3<-[cH]4ccc1c[c... 0.000

#22 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c2P(c3ccccc3)c3ccc[cH](->[Rh+3]4<-[cH](c... 0.000

#23 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c2P(c3ccccc3)c3cc[cH]4->[Rh+3](<-[cH]1cc... 0.000

#24 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1C2=C[CH]3[CH](C=C2)[Rh+3]32[CH]3... 0.000

#25 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Rh+3]3<-[cH]4cccc(P(c5ccccc5)c5ccccc5C=Nc1c2C(C)... 0.000

#26 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c(P(c2ccccc2)c2ccccc2)c[cH]2->[Rh+2]3<-[... 0.000

#27 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=CC1=C2[CH]3[CH](C=C1)[Rh+3]31[CH]3C=CC=C([C... 0.000

#28 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1cc[cH](->[Rh+3])cc1 0.000

#29 CC(C)c1cc2S(=O)([O-])=[O]->[Rh+3]<-[N](=Cc3ccccc3P(c3ccccc3)c3ccccc3)c1c(C(C)C)c... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: C:6(eta)