Compare #832 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.417

Sequential

-0.083

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"O": 2}

#2 COc1cc(/C=C/C2=CC(/C=C/c3cc(OC)c(O)c(OC)c3)=[O]->[Ru+][O]2)cc(OC)c1O 0.783

#3 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.615

#4 COc1cc(/C=C/C(=O)/C=C(/C=C/c2cc(OC)c(O)c(OC)c2)[O][Ru+])cc(OC)c1O 0.438

#5 COc1cc(/C=C/C([O-])=C/C(=O)[CH]2[Ru+2][CH]2c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 0.053

#6 COc1cc(/C=C/C(/C=C([O-])/C=C/c2cc(OC)c(O)c(OC)c2)=[O]->[Ru+2])cc(OC)c1O 0.006

#7 COc1cc(/C=C/C2=CC(/C=C/c3cc(OC)c(O)c(OC)c3)=[O]->[Ru+2]<-[O-]2)cc(OC)c1O 0.005

#8 COc1cc(/C=C/C(=O)/C=C(\[O-])[CH]2[Ru+2][CH]2c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 0.001

#9 COc1cc(/C=C/C([O-])=C/C(=O)/C=C/c2cc(OC)c([OH]->[Ru+2])c(OC)c2)cc(OC)c1O 0.000

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

#11 COc1cc(/C=C/C([O-])=C/[C]2(/C=C/c3cc(OC)c(O)c(OC)c3)[O][Ru+2]2)cc(OC)c1O 0.000

#12 c1cc[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 0.000

#13 [Ru+2]<-[cH]1ccc(-c2ccccn2)nc1 0.000

#14 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#15 c1ccc(-c2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#16 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

#17 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

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

#19 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

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

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

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

#23 c1ccc(-c2nccc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)nc1 0.000

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

#25 COc1cc(/C=C/C([O-])=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)[cH]2->[Ru+2]2<-[cH]3ccnc(-c4cc... 0.000

#26 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cn2)nc1 0.000

#27 COc1cc(/C=C/C(=O)/C=C([O-])/C=C/c2cc(OC)c(O)c(OC)[cH]2->[Ru+2]2<-[cH]3ccnc(-c4cc... 0.000

Sequential multi-lig (v2) — 234 candidates

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