Compare #112 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 254 candidates

Pred: {"O": 1}

#2 Brc1ccc(/C(=N/N=C\c2cccs2)[O][Ru+])cc1 0.050

#2 Brc1ccc(C2=N/[N](=C\c3cccs3)->[Ru+][O]2)cc1 0.950

#3 C1=C[CH]2[Ru+2][CH]2C=C1 0.016

#3 Brc1ccc(/C(=N/N=C\c2cccs2)[O][Ru+])cc1 0.060

#4 Brc1ccc(C2=N[N]3=Cc4ccc[s]4->[Ru+]<-3[O]2)cc1 0.011

#4 Brc1ccc(C2=N[N]3=Cc4ccc[s]4->[Ru+]<-3[O]2)cc1 0.010

#5 Brc1ccc(C2[O][Ru+]<-[N]=2/N=C\c2cccs2)cc1 0.008

#5 Brc1ccc(C2[O][Ru+]<-[N]=2/N=C\c2cccs2)cc1 0.010

#6 [cH]12->[Ru+2]3456<-[cH]1[cH]->3[cH]->4[cH]->5[cH]->62 0.002

#6 [O-]/C(c1ccc(Br)cc1)=[N]1->[Ru+2]<-[N]/1=C/c1cccs1 0.000

#7 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.001

#7 [O-]/C(=N\[N](->[Ru+2])=C/c1cccs1)c1ccc(Br)cc1 0.000

#8 c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.001

#8 Brc1ccc(/C(=N/N=C\c2cccs2)[O-]->[Ru+2])cc1 0.000

#9 c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.001

#9 [O-]/C(c1ccc(Br)cc1)=[N](->[Ru+2])\N=C/c1cccs1 0.000

#10 [Ru+2]<-[cH]1ccccc1 0.000

#10 [O-]/C(=N\N=C/c1ccc[s]1->[Ru+2])c1ccc(Br)cc1 0.000

#11 [O-]/C(=N\[N](->[Ru+2])=C/c1cccs1)c1ccc(Br)cc1 0.000

#11 [O-]/C(=N\N=C/c1c[cH]2->[Ru+2]<-[cH]2s1)c1ccc(Br)cc1 0.000

#12 Brc1ccc(/C(=N/N=C\c2cccs2)[O-]->[Ru+2])cc1 0.000

#12 [O-]/C(=N\N=C/c1cccs1)c1ccc(Br)[cH]2->[Ru+2]<-[cH]12 0.000

#13 [O-]/C(=N\N=C/c1ccc[s]1->[Ru+2])c1ccc(Br)cc1 0.000

#13 [O-]/C(=N\N=C/c1sc[cH]2->[Ru+2]<-[cH]12)c1ccc(Br)cc1 0.000

#14 [O-]/C(=N\N=C/c1c[cH]2->[Ru+2]<-[cH]2s1)c1ccc(Br)cc1 0.000

#14 [O-]/C(=N\N=C/c1c[cH](->[Ru+2])cs1)c1ccc(Br)cc1 0.000

#15 [O-]/C(=N\N=C/c1sc[cH]2->[Ru+2]<-[cH]12)c1ccc(Br)cc1 0.000

#15 [O-]/C(=N\N=C/c1scc[cH]1->[Ru+2])c1ccc(Br)cc1 0.000

#16 [O-]/C(=N\N=C/c1c[cH](->[Ru+2])cs1)c1ccc(Br)cc1 0.000

#16 [O-]/C(=N\N=C/c1cccs1)c1ccc(Br)[cH](->[Ru+2])c1 0.000

#17 [O-]/C(=N\N=C/c1scc[cH]1->[Ru+2])c1ccc(Br)cc1 0.000

#17 [O-]/C(=N\N=C/c1cccs1)c1ccc(Br)c[cH]1->[Ru+2] 0.000

#18 [O-]/C(=N\N=C/c1cccs1)c1ccc(Br)[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)c1 0.000

#18 [O-]/C1=N\N=C/c2sc[cH]3->[Ru+2](<-[cH]4cc1ccc4Br)<-[cH]23 0.000

#19 [O-]/C(=N\N=C/c1cccs1)c1ccc(Br)[cH](->[Ru+2])c1 0.000

#19 [O-]/C1=N\N=C/c2c[cH](->[Ru+2]3<-[cH]4c(Br)ccc1[cH]->34)cs2 0.000

#20 [O-]/C(=N\N=C/c1cccs1)c1ccc(Br)[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]12 0.000

#20 [O-]/C1=N\N=C/c2scc[cH]2->[Ru+2]2<-[cH]3c(Br)ccc1[cH]->23 0.000

#21 [O-]/C(=N\N=C/c1cccs1)c1ccc(Br)c[cH]1->[Ru+2] 0.000

#21 [O-]/C1=N\N=C/c2sc[cH]3->[Ru+2](<-[cH]4cc(Br)ccc41)<-[cH]23 0.000

#22 [O-]/C(=N\N=C/c1sc[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]12)c1ccc(Br)cc1 0.000

#23 [O-]/C1=N\N=C/c2sc[cH]3->[Ru+2](<-[cH]4cc1ccc4Br)<-[cH]23 0.000

#24 [O-]/C(=N\N=C/c1cccs1)c1ccc(Br)c[cH]1->[Ru+2]1<-[cH]2cccc[cH]->12 0.000

#25 [O-]/C(=N\N=C/c1c[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)cs1)c1ccc(Br)cc1 0.000

#26 [O-]/C1=N\N=C/c2c[cH](->[Ru+2]3<-[cH]4c(Br)ccc1[cH]->34)cs2 0.000

#27 [O-]/C1=N\N=C/c2sc[cH]3->[Ru+2](<-[cH]4cc(Br)ccc41)<-[cH]23 0.000

Sequential multi-lig (v2) — 254 candidates

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