Compare #297 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 322 candidates

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

#2 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1[CH]2c3ccccc3[P](c3ccccc3)(c3ccccc3)->[Ru... 0.535

#2 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1=Cc2ccccc2[P](->[Ru+2]<-1)(c1ccccc1)c1ccc... 0.650

#2 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1=Cc2ccccc2[P](c2ccccc2)(c2ccccc2)->[Ru+2]... 0.030

#3 CC(C)c1cc2S3(=O)[O][Ru+](<-[O]=3)<-[P](c3ccccc3)(c3ccccc3)c3ccccc3C=Nc1c(C(C)C)c... 0.016

#3 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1[CH]2c3ccccc3[P](c3ccccc3)(c3ccccc3)->[Ru... 0.580

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]3(<-[cH]12)<-[N](=Cc1ccccc1[P]->3(c1ccccc1)c1ccccc1)c1... 0.010

#4 CC(C)c1cc2S(=O)(=O)[O][Ru+]<-[P](c3ccccc3)(c3ccccc3)c3ccccc3C=Nc1c(C(C)C)c2 0.001

#4 CC(C)c1cc2S3(=O)[O][Ru+](<-[O]=3)<-[P](c3ccccc3)(c3ccccc3)c3ccccc3C=Nc1c(C(C)C)c... 0.030

#4 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[N](=Cc3ccccc3[P]->2(c2ccccc2)c2ccccc2)c2c(C(C)C)cc... 0.000

#5 CC(C)c1cc2S(=O)([O-])=[O]->[Ru+2]<-[N](=Cc3ccccc3P(c3ccccc3)c3ccccc3)c1c(C(C)C)c... 0.000

#5 CC(C)c1cc2S(=O)(=O)[O][Ru+]<-[P](c3ccccc3)(c3ccccc3)c3ccccc3C=Nc1c(C(C)C)c2 0.000

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[N](=Cc2ccccc2[P]->1(c1ccccc1)c1ccccc1)c1c(C(C)C)c... 0.000

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

#6 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1[P](->[Ru+2])(c1ccccc1)c1ccccc1 0.000

#7 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1cc[cH]2->[Ru+2]<-[cH]2c1P(c1ccccc1)c1ccc... 0.000

#7 CC(C)c1cc2S(=O)(=O)[O-]->[Ru+2]<-[P](c3ccccc3)(c3ccccc3)c3ccccc3C=Nc1c(C(C)C)c2 0.000

#8 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1cc[cH]2->[Ru+2]<-[cH]... 0.000

#8 CC(C)c1cc(S(=O)(=O)[O][Ru+])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccccc1 0.000

#9 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c(P(c2ccccc2)c2ccccc2)[cH]2->[Ru+2]34<-[... 0.000

#9 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1[Ru+2][CH]1c1ccccc1P(c1ccccc1)c1ccccc1 0.000

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

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

#11 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c(C=Nc4c(C(C)C)cc(S(=O... 0.000

#11 CC(C)c1cc2S(=O)([O-])=[O]->[Ru+2]<-[N](=Cc3ccccc3P(c3ccccc3)c3ccccc3)c1c(C(C)C)c... 0.000

#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)c(C=Nc3c(C(C)C)cc(S(=... 0.000

#12 CC(C)c1cc2S(=O)([O-])=[O]->[Ru+2]<-[P](c3ccccc3)(c3ccccc3)c3ccccc3C=Nc1c(C(C)C)c... 0.000

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

#13 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1=Cc2c(P(c3ccccc3)c3ccccc3)ccc[cH]2->[Ru+2... 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c(S(=O)(=O)[O-])cc(C(C)C)c(N=Cc4ccccc4P(c4cccc... 0.000

#14 CC(C)c1cc(S(=O)(=O)[O-]->[Ru+2])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccccc1 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc(C=Nc4c(C(C)C)cc(S(=O)(=O)[O-])cc4C(C)C)c(P(... 0.000

#15 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N](->[Ru+2])=Cc1ccccc1P(c1ccccc1)c1ccccc1 0.000

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

#16 CC(C)c1cc(S(=O)([O-])=[O]->[Ru+2])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccccc1 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(P(c4ccccc4)c4ccccc4C=Nc4c(C(C)C)cc(S(=O)(=... 0.000

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

#18 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c(P(c2ccccc2)c2ccccc2)ccc[cH]1->[Ru+2] 0.000

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

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

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

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

#20 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1cc[cH]2->[Ru+2]<-[cH]2c1P(c1ccccc1)c1ccc... 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c(C=Nc4c(C(C)C)cc(S(=O... 0.000

#21 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c[cH]2->[Ru+2]<-[cH]2cc1P(c1ccccc1)c1ccc... 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc(C=Nc3c(C(C)C)cc(S(=O)(=O)[O-])cc3C(C)C)c(P... 0.000

#22 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1cc[cH]2->[Ru+2]<-[cH]... 0.000

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

#23 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccc[cH]2->[Ru+2]<-[cH... 0.000

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

#24 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c(P(c2ccccc2)c2ccccc2)[cH]2->[Ru+2]34<-[... 0.000

#25 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1c2ccc[cH](->[Ru+2]3<-[cH]4cccc1[... 0.000

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

#26 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1c2cc[cH](->[Ru+2]3<-[cH]4ccc1c[c... 0.000

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

#27 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccc[cH](->[Ru+2])c1 0.000

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

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

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

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

#30 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c[cH]2->[Ru+]3<-[cH](c1P(c1ccccc1)c1cccc... 0.000

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

#32 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c2P(c3ccccc3)c3cccc[cH]3->[Ru+2]3<-[cH](... 0.000

#33 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1cc[cH]2->[Ru+2]3<-[cH]4ccccc4P(c4ccccc4)... 0.000

#34 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Ru+2]3<-[cH]4ccc(C=Nc1c2C(C)C)c(P(c1ccccc1)c1ccc... 0.000

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

#36 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c2P(c3ccccc3)c3ccc[cH](->[Ru+2]4<-[cH](c... 0.000

#37 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c2P(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]1c... 0.000

#38 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c2P(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]1cc... 0.000

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

#40 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c(P(c2ccccc2)c2ccccc2)ccc[cH]1->[Ru+2] 0.000

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

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

#43 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1cccc[cH]1->[Ru+2] 0.000

#44 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1c2cccc[cH]2->[Ru+2]2<-[cH]3cccc1... 0.000

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

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

#47 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccc[cH]2->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c... 0.000

#48 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccc[cH](->[Ru+2])c1P(c1ccccc1)c1ccccc1 0.000

#49 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c[cH]2->[Ru+2]3<-[cH]4ccccc4P(c4ccccc4)c... 0.000

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

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

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

#53 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c2P(c3ccccc3)c3cc[cH](->[Ru+2]4<-[cH](cc... 0.000

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

#55 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1c2ccc[cH](->[Ru+2]3<-[cH]4cccc1[... 0.000

#56 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1c2cc[cH]3->[Ru+2](<-[cH]4ccccc41... 0.000

#57 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=CC1=C(P(c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[C... 0.000

#58 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1cc[cH](->[Ru+2])cc1P(c1ccccc1)c1ccccc1 0.000

#59 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1c2ccc[cH](->[Ru+2]3<-[cH]4ccc1c[... 0.000

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

#61 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]23... 0.000

#62 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1cc[cH](->[Ru+2])cc1 0.000

#63 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1c2cc[cH](->[Ru+2]3<-[cH]4cccc1[c... 0.000

#64 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1c[cH](->[Ru+2])ccc1P(c1ccccc1)c1ccccc1 0.000

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

#66 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1c2cc[cH](->[Ru+2]3<-[cH]4ccc1c[c... 0.000

#67 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccc[cH](->[Ru+2])c1 0.000

#68 CC(C)c1cc(S(=O)(=O)[O-])[cH](->[Ru+2])c(C(C)C)c1N=Cc1ccccc1P(c1ccccc1)c1ccccc1 0.000

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

#70 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=CC1=C2[CH]3[CH](C=C1)[Ru+2]31[CH]3C=CC=C([C... 0.000

#71 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=CC1=C2[CH]3[CH](C=C1)[Ru+2]31[CH]3C=CC(=C[C... 0.000

#72 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=CC1=C2C=C[CH]3[CH]1[Ru+2]31[CH]3C=CC=C([CH]... 0.000

#73 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=CC1=C2C=C[CH]3[CH]1[Ru+2]31[CH]3C=CC(=C[CH]... 0.000

#74 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1C2=CC=C[CH]3[CH]2[Ru+2]32[CH]3C=... 0.000

#75 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3... 0.000

#76 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1N=Cc1ccccc1P1C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3... 0.000

Sequential multi-lig (v2) — 322 candidates

Pred: {"P": 2, "N": 2}