Compare #198 — BiometalDB

{"O": 1, "N": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 280 candidates

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

#2 COc1ccc(C2=N[N](->[Ru+][O]2)=C(C)c2ccccc2)cc1 0.667

#2 COc1ccc(C2=N[N](->[Ru+][O]2)=C(C)c2ccccc2)cc1 0.630

#2 COc1ccc(C2=N[N](=C(C)c3ccccc3)->[Ru+]345([O]2)[CH]2C=C[CH]3[CH]4[CH]25)cc1 0.400

#3 c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.017

#3 COc1ccc(C2[O][Ru+]<-[N]=2N=C(C)c2ccccc2)cc1 0.020

#3 COc1ccc(C2=N[N](=C(C)c3ccccc3)->[Ru+]34567([O]2)<-[cH]2[cH]->3[cH]->4[cH]->5[cH]... 0.120

#4 c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.008

#4 COc1ccc(C2=NN=C(C)[c]34->[Ru+]5678([O]2)<-[cH]([cH]->5[cH]->63)[cH]->7[cH]->84)c... 0.000

#4 COc1ccc(C2=N[N](=C(C)c3ccccc3)->[Ru+]3([O]2)[CH]2C=CC=C[CH]23)cc1 0.100

#5 C1=C[CH]2[Ru+2][CH]2C=C1 0.001

#5 COc1ccc(C([O-])=[N]2->[Ru+2]<-[N]2=C(C)c2ccccc2)cc1 0.000

#5 COc1ccc(C2=N[N](=C(C)c3ccccc3)->[Ru+]3([O]2)<-[cH]2cccc[cH]->32)cc1 0.020

#6 COc1ccc(C2=NN=C(C)[c]34->[Ru+]5678([O]2)<-[cH]([cH]->5[cH]->63)[cH]->7[cH]->84)c... 0.000

#6 COc1ccc(C(=NN=C(C)c2ccccc2)[O][Ru+])cc1 0.000

#6 COc1ccc(C2=N[N](=C(C)c3ccccc3)->[Ru+]345([O]2)<-[cH]2cc[cH]->3[cH]->4[cH]->52)cc... 0.010

#7 COc1ccc(C([O-])=[N](->[Ru+2])N=C(C)c2ccccc2)cc1 0.000

#7 COc1ccc(C2=N[N](=C(C)c3ccccc3)->[Ru+]([O]2)<-[cH]2ccccc2)cc1 0.000

#8 COc1ccc(C([O-])=N[N](->[Ru+2])=C(C)c2ccccc2)cc1 0.000

#8 COc1ccc(C2=N[N](=C(C)c3ccccc3)->[Ru]34([O]2)<-[cH]2ccc[cH]->3[cH]->42)cc1 0.000

#9 COc1ccc(C(=NN=C(C)c2ccccc2)[O-]->[Ru+2])cc1 0.000

#10 COc1ccc(C([O-])=NN=C(C)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[cH]->73)c... 0.000

#11 COc1ccc(C([O-])=NN=C(C)c2cc[cH]3->[Ru+2]<-[cH]3c2)cc1 0.000

#12 COc1ccc(C([O-])=NN=C(C)C2=C[CH]3[Ru+2][CH]3C=C2)cc1 0.000

#12 COc1ccc(C([O-])=NN=C(C)c2ccccc2)[cH]2->[Ru+2]<-[cH]12 0.000

#13 COc1ccc(C([O-])=NN=C(C)c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.000

#13 COc1ccc(C([O-])=NN=C(C)C2=C[CH]3[Ru+2][CH]3C=C2)cc1 0.000

#14 COc1ccc(C([O-])=NN=C(C)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#14 COc1ccc(C([O-])=NN=C(C)C2=CC=C[CH]3[Ru+2][CH]23)cc1 0.000

#15 COc1ccc2C([O-])=NN=C(C)c3cc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]4c3 0.000

#15 COc1ccc(C([O-])=NN=C(C)c2ccc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#16 COc1ccc(C([O-])=NN=C(C)c2ccccc2)c[cH]1->[Ru+2] 0.000

#16 COc1ccc(C([O-])=NN=C(C)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#17 COc1ccc(C([O-])=NN=C(C)c2cc[cH]3->[Ru+2](<-[cH]4ccccc4)<-[cH]3c2)cc1 0.000

#17 COc1ccc(C([O-])=NN=C(C)c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.000

#18 COc1ccc2C([O-])=NN=C(C)c3cc[cH](->[Ru+2]4<-[cH]1[cH]->42)cc3 0.000

#18 COc1ccc(C([O-])=NN=C(C)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#19 COc1ccc(C([O-])=NN=C(C)c2ccc[cH](->[Ru+2]3<-[cH]4cccc[cH]->34)c2)cc1 0.000

#19 COc1ccc2C([O-])=NN=C(C)c3cc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]4c3 0.000

#20 COc1ccc(C([O-])=NN=C(C)c2cc[cH](->[Ru+2])cc2)cc1 0.000

#20 COc1ccc(C([O-])=NN=C(C)c2ccccc2)c[cH]1->[Ru+2] 0.000

#21 COc1ccc(C([O-])=NN=C(C)c2ccc[cH](->[Ru+2])c2)cc1 0.000

#21 COc1ccc2C([O-])=NN=C(C)c3cc[cH](->[Ru+2]4<-[cH]1[cH]->42)cc3 0.000

#22 COc1ccc2C([O-])=NN=C(C)c3ccc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#22 COc1ccc(C([O-])=NN=C(C)c2cc[cH](->[Ru+2])cc2)cc1 0.000

#23 COc1ccc(C([O-])=NN=C(C)c2ccc[cH]3->[Ru+2](<-[cH]4ccccc4)<-[cH]23)cc1 0.000

#23 COc1ccc(C([O-])=NN=C(C)c2ccc[cH](->[Ru+2])c2)cc1 0.000

#24 COc1ccc2C([O-])=NN=C(C)c3cc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4c3 0.000

#24 COc1ccc2C([O-])=NN=C(C)c3ccc[cH](->[Ru+2]4<-[cH]1[cH]->42)c3 0.000

#25 COc1ccc(C([O-])=NN=C(C)c2cccc[cH]2->[Ru+2]2<-[cH]3cccc[cH]->23)cc1 0.000

#25 COc1ccc2C([O-])=NN=C(C)c3ccc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#26 COc1ccc2C([O-])=NN=C(C)c3cccc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#26 COc1ccc2C([O-])=NN=C(C)c3cc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4c3 0.000

#27 COc1ccc(C([O-])=NN=C(C)C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC=C[CH]32)cc1 0.000

#27 COc1ccc2C([O-])=NN=C(C)c3cccc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#28 COc1ccc(C([O-])=NN=C(C)c2cccc[cH]2->[Ru+2])cc1 0.000

#28 COc1ccc(C([O-])=NN=C(C)C2=C[CH]3[CH]4[CH]5[CH]2[Ru+2]345)cc1 0.000

#29 COc1ccc(C([O-])=NN=C(C)c2ccccc2)[cH](->[Ru+2])c1 0.000

#30 COc1ccc2C([O-])=NN=C(C)c3ccc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#31 COc1ccc(C([O-])=NN=C(C)c2cccc[cH]2->[Ru+2])cc1 0.000

Sequential multi-lig (v2) — 280 candidates

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