Compare #303 — BiometalDB

{"N": 3, "S": 1, "P": 2}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 301 candidates

Pred: C:6(eta)

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

#2 CC1=[NH]->[Ru+]2[S]C(=N[N]->2=C1C)SCc1ccc(C)cc1 0.990

#2 CC1=[NH]->[Ru+]2([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[P](c1ccccc1)(c1ccccc1)c1cccc... 0.850

#2 CC1=[NH]->[Ru+]2([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[P](c1ccccc1)(c1ccccc1)c1ccc... 0.990

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

#3 CC(=N)C(C)=[N]1N=C(SCc2ccc(C)cc2)[S][Ru+]<-1 0.000

#3 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)[CH]1C=CC=C([CH]13)P(c1ccccc... 0.030

#3 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[P](c1ccccc1)(c1ccccc1)c1... 0.020

#4 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2]<-[cH]3c2)cc1 0.000

#4 CC(=N)C(C)=N[N]1->[Ru+][S]C=1SCc1ccc(C)cc1 0.000

#4 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)[CH]1C=C(P(c2ccccc2)c2ccccc2... 0.020

#4 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[P](c1ccccc1)(c1ccccc1)c1... 0.010

#5 CC(=N)C(C)=[N]1N=C(SCc2ccc(C)cc2)[S][Ru+]<-1 0.000

#5 CC(=N)C(C)=NN=C([S][Ru+])SCc1ccc(C)cc1 0.000

#5 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1cc(P(c2ccccc2)c2ccccc... 0.010

#5 CC1=[NH]->[Ru]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1ccc(P(c2ccccc2)c2ccccc... 0.000

#6 CC(=N)C(C)=N[N]1->[Ru+][S]C=1SCc1ccc(C)cc1 0.000

#6 CC1=[NH]->[Ru+2]<-[N](N=C([S-])SCc2ccc(C)cc2)=C1C 0.000

#6 CC1=[NH]->[Ru+]23([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)[CH]1C=CC=C(P(c2ccccc2)c2ccccc... 0.010

#6 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1cc(P(c2ccccc2)c2cccc... 0.000

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

#7 CC1=N[N](->[Ru+2]<-[NH]=C1C)=C([S-])SCc1ccc(C)cc1 0.000

#7 CC1=[NH]->[Ru+]23([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)[CH]1C=CC(P(c2ccccc2)c2ccccc2)... 0.010

#7 CC1=[NH]->[Ru+]23([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[P](c1ccccc1)(c1ccccc1)c1cc... 0.000

#8 C1=C(P(c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#8 CC(=N)C(C)=NN=C(SCc1ccc(C)cc1)[SH-]->[Ru+2] 0.000

#8 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)[CH]1C=CC(=C[CH]13)P(c1ccccc... 0.000

#8 CC1=[NH]->[Ru+]2([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1ccccc1P(c1ccccc1)c1cccc... 0.000

#9 [Ru+2]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

#9 CC(=N)C(C)=[N]1->[Ru+2]<-[N]1=C([S-])SCc1ccc(C)cc1 0.000

#9 CC1=[NH]->[Ru+]23([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1cccc(P(c2ccccc2)c2ccccc... 0.000

#9 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1ccccc1P(c1ccccc1)c1cc... 0.000

#10 c1ccc(P2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)cc1 0.000

#10 CC(=N)C(C)=N[N](->[Ru+2])=C([S-])SCc1ccc(C)cc1 0.000

#10 CC1=[NH]->[Ru+]23([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1ccc(P(c2ccccc2)c2ccccc2... 0.000

#10 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[P](c1ccccc1)(c1ccccc1)c1... 0.000

#11 CC1=[NH]->[Ru+2]<-[N](N=C([S-])SCc2ccc(C)cc2)=C1C 0.000

#11 CC(=NN=C([S-])SCc1ccc(C)cc1)C(C)=[NH]->[Ru+2] 0.000

#11 CC1=[NH]->[Ru]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1ccc(P(c2ccccc2)c2ccccc2... 0.000

#11 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1ccccc1P(c1ccccc1)c1cc... 0.000

#12 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#12 CC(=N)C(C)=[N](->[Ru+2])N=C([S-])SCc1ccc(C)cc1 0.000

#12 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1ccccc1P(c1ccccc1)c1ccc... 0.000

#12 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1ccc(P(c2ccccc2)c2ccc[... 0.000

#13 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

#13 CC(=N)C(C)=NN=C([S-])SC[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.000

#13 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)[CH]1C=CC(=C[CH]13)P(c1ccccc... 0.000

#13 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1cccc(P(c2ccccc2)c2ccc... 0.000

#14 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)cc1 0.000

#14 CC(=N)C(C)=NN=C([S-])[S](->[Ru+2])Cc1ccc(C)cc1 0.000

#14 CC1=[NH]->[Ru]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1cc(P(c2ccccc2)c2ccccc2)... 0.000

#14 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1ccc(P(c2ccccc2)c2cc[c... 0.000

#15 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH]->23)cc... 0.000

#15 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)[cH]2->[Ru+2]<-[cH]12 0.000

#15 CC1=[NH]->[Ru+]2([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1ccccc1P(c1ccccc1)c1ccccc... 0.000

#15 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1cccc(P(c2ccccc2)c2cc[... 0.000

#16 CC1=N[N](->[Ru+2]<-[NH]=C1C)=C([S-])SCc1ccc(C)cc1 0.000

#16 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)c[cH]1->[Ru+2] 0.000

#16 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1ccccc1P(c1ccccc1)c1cc[... 0.000

#16 CC1=[NH]->[Ru+]23([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[P](c1ccccc1)(c1ccccc1)c1cc... 0.000

#17 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[cH]->34)c2)... 0.000

#17 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)[cH](->[Ru+2])c1 0.000

#17 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1ccc(P(c2ccccc2)c2ccc[c... 0.000

#17 CC1=[NH]->[Ru+]23([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1cccc(P(c2ccccc2)c2cccc... 0.000

#18 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[cH]->34)cc2)... 0.000

#18 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1cccc(P(c2ccccc2)c2ccc[... 0.000

#18 CC1=[NH]->[Ru]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1cc(P(c2ccccc2)c2ccccc2... 0.000

#19 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->34)cc2)... 0.000

#19 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1ccc(P(c2ccccc2)c2cc[cH... 0.000

#19 CC1=[NH]->[Ru+]2345([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[P](c1ccccc1)(c1ccccc1)c1... 0.000

#20 CC(=N)C(C)=[N](->[Ru+2])N=C([S-])SCc1ccc(C)cc1 0.000

#20 CC1=[NH]->[Ru+]234([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1cccc(P(c2ccccc2)c2cc[c... 0.000

#20 CC1=[NH]->[Ru+]23([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1ccc(P(c2ccccc2)c2ccccc... 0.000

#21 CC(=N)C(C)=NN=C([S-])[S](->[Ru+2])Cc1ccc(C)cc1 0.000

#21 CC1=[NH]->[Ru+]2([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1ccc(P(c2ccccc2)c2ccccc2)... 0.000

#21 CC1=[NH]->[Ru+]2([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1ccc(P(c2ccccc2)c2ccccc2... 0.000

#22 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)c[cH]1->[Ru+2] 0.000

#22 CC1=[NH]->[Ru+]2([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)<-[cH]1cccc(P(c2ccccc2)c2ccccc2... 0.000

#22 CC1=[NH]->[Ru+]2([S]C(=N[N]->2=C1C)SCc1ccc(C)cc1)(<-[cH]1cccc(P(c2ccccc2)c2ccccc... 0.000

#23 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)c[cH]1->[Ru+2]1<-[cH]2cccc(P(c3ccccc3)c3ccccc3)[c... 0.000

#24 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)c[cH]1->[Ru+2]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)c[c... 0.000

#25 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)[cH]2->[Ru+2](<-[cH]3cccc(P(c4ccccc4)c4ccccc4)c3)... 0.000

#26 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)[cH]2->[Ru+2](<-[cH]3ccccc3P(c3ccccc3)c3ccccc3)<-... 0.000

#27 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)[cH](->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH... 0.000

#28 CC(=N)C(C)=NN=C([S-])SCc1ccc(C)[cH](->[Ru+2]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c[cH... 0.000

Sequential multi-lig (v2) — 301 candidates

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