Compare #495 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 252 candidates

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

#2 O=C1C(Br)=C2[O][Ru]3<-[n]4cccn4C2([O]3)c2ccccc21 0.970

#3 O=C1C(Br)=C2[O][Ru][O]C2(n2cccn2)c2ccccc21 0.109

#4 O=C1C(Br)=C([O-])C2([O][Ru+]<-[n]3cccn32)c2ccccc21 0.018

#5 O=C1C(Br)=C2[O-]->[Ru+][O]C2(n2cccn2)c2ccccc21 0.015

#6 O=C1C(Br)=C2[O][Ru+]<-[n]3cccn3C2([O-])c2ccccc21 0.001

#7 [O-]C1=C(Br)C2=[O]->[Ru+][O]C1(n1cccn1)c1ccccc12 0.001

#8 [O-]C1=C(Br)C(=[O]->[Ru+2])c2ccccc2C1([O-])n1cccn1 0.000

#9 O=C1C(Br)=C([O-])C([O-]->[Ru+2])(n2cccn2)c2ccccc21 0.000

#10 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#11 O=C1C(Br)=C([O-])C([O-])(n2cccn2)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6... 0.000

#12 [O-]C1=C(Br)[C]2([O][Ru+2]2)c2ccccc2C1([O-])n1cccn1 0.000

#13 O=C1C(Br)=C([O-]->[Ru+2])C([O-])(n2cccn2)c2ccccc21 0.000

#14 O=C1C(Br)=C([O-])C([O-])(n2cccn2)C2=C1C=C[CH]1[Ru+2][CH]21 0.000

#15 O=C1C(Br)=C([O-])C([O-])(n2cccn2)c2cc[cH]3->[Ru+2]<-[cH]3c21 0.000

#16 O=C1C(Br)=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+2]<-[cH]3cc21 0.000

#17 O=C1C(Br)=C([O-])C([O-])(n2cccn2)c2c[cH]3->[Ru+]4<-[cH](c21)[cH]->43 0.000

#18 O=C1C(Br)=C([O-])C([O-])(n2cccn2)c2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#19 O=C1C(Br)=C([O-])C([O-])(n2cccn2)C2=C1[CH]1[CH]3[CH]4[CH]2[Ru+2]134 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3C(=O)C(Br)=C([O-])C4([O-])n3cccn3)<-[cH... 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)C(=O)C(Br)=C([O-])C4([O-])n3cccn3)<-[... 0.000

#22 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c([cH]->23)C(=O)C(Br)=C([O-])C4([O-])n2ccc... 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnn(C4([O-])C([O-])=C(Br)C(=O)c5ccccc54)c3)<-[... 0.000

#24 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3C([O-])(n3cccn3)C([O-])=C(Br)C4=O)<-[cH... 0.000

#25 O=C1C(Br)=C([O-])C2([O-])n3c[cH](->[Ru+2]4<-[cH]5cc1c2c[cH]->45)cn3 0.000

#26 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)C([O-])(n3cccn3)C([O-])=C(Br)C4=O)<-[... 0.000

#27 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)C(=O)C(Br)=C([O-])C3([O-])n1cc... 0.000

#28 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3c(c[cH]->12)C([O-])(n1cccn1)C([O-])=C(Br)C... 0.000

#29 O=C1C(Br)=C([O-])C([O-])(n2cccn2)c2c1ccc[cH]2->[Ru+2] 0.000

Sequential multi-lig (v2) — 252 candidates

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