Compare #830 — BiometalDB

{"O": 1, "N": 4}

Ground Truth

0.000

Single-lig

0.417

Sequential

+0.417

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 1}

#2 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.014

#3 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.009

#4 [O-]C(=C\C(/C=C/c1ccc(O)cc1)=[O]->[Ru+2])/C=C/c1ccc(O)cc1 0.008

#5 Oc1ccc(/C=C/C2=CC(/C=C/c3ccc(O)cc3)=[O]->[Ru+2]<-[O-]2)cc1 0.002

#6 O=C(/C=C(\[O-])[CH]1[Ru+2][CH]1c1ccc(O)cc1)/C=C/c1ccc(O)cc1 0.001

#7 O=C(/C=C(/C=C/c1ccc(O)cc1)[O][Ru+]<-[n]1ccccc1-c1ccccn1)/C=C/c1ccc(O)cc1 0.000

#8 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#9 O=C(/C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)[cH]2->[Ru+2]<-[cH]12 0.000

#10 O=C(/C=C([O-])/C=C/c1ccc(O)[cH]2->[Ru+2]<-[cH]12)/C=C/c1ccc(O)cc1 0.000

#11 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#12 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#13 c1cnc2-c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#14 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

#15 O=C1/C=C([O-])/C=C/c2ccc(O)[cH](->[Ru+2]3<-[cH]4c(O)ccc(/C=C/1)[cH]->34)c2 0.000

#16 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cn2)nc1 0.000

#17 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

#18 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)ccn2)nc1 0.000

#19 O=C(/C=C([O-])/[CH](->[Ru+2])=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1 0.000

#20 O=C(/C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)[cH]2->[Ru+2](<-[cH]3ccc(-c4ccccn4)n... 0.000

#21 O=C(/C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)c[cH]1->[Ru+2]1<-[cH]2cnc(-c3ccccn3)... 0.000

#22 O=C(/C=C([O-])/C=C/c1ccc(O)[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH]12)/C=C/... 0.000

#23 O=C(/C=C([O-])/C=C/c1ccc(O)[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c1)/C=C/... 0.000

#24 O=C(/C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c... 0.000

#25 O=C(/C=C([O-])/C=C/c1ccc(O)[cH]2->[Ru+2](<-[cH]3cccnc3-c3ccccn3)<-[cH]12)/C=C/c1... 0.000

#26 O=C(/C=C([O-])/C=C/c1ccc(O)[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)c1)/C=C/... 0.000

#27 O=C(/C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)... 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"O": 6, "N": 6}