Compare #801 — BiometalDB

{"O": 2, "N": 6}

Ground Truth

0.500

Single-lig

0.429

Sequential

-0.071

Δ Sequential

Single-ligand (v1) — 243 candidates

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

#2 O=[N+]([O-])c1ccc(/C=C/c2cc[n]3->[Ru+]4[O][N+](=O)c5ccc(/C=C/c6cc[n]->4c(-c3c2)c... 0.010

#3 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.006

#4 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O][Ru+]5<-[n]6ccccc6-c6c... 0.000

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

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

#7 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+]5[O][Ru+]<-[O]=5)cc4)ccn3)c2)... 0.000

#8 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+]([O-])=[O]->[Ru+2])cc4)ccn3)c... 0.000

#9 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc4/C=C/c5ccc([N+](=O)[O][Ru+]<-[n]3cc4)cc5)c2)... 0.000

#10 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc4/C=C/c5ccc([N+](=O)[O-])[cH]6->[Ru+2](<-[cH]... 0.000

#11 O=[N+]([O-])c1ccc(/C=C/c2cc[n]3->[Ru+2]4<-[cH]5c(/C=C/c6ccnc(-c3c2)c6)ccc([N+](=... 0.000

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

#13 O=[N+]1[O][Ru][O][N+](=O)c2ccc(cc2)/C=C/c2ccnc(c2)-c2cc(ccn2)/C=C/c2ccc1cc2 0.000

#14 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O-])[cH]5->[Ru+2](<-[cH]... 0.000

#15 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cc[n]3->[Ru+2]3<... 0.000

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

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

#18 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O][Ru+](<-[n]5ccccc5-c5c... 0.000

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

#20 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cc[n]3->[Ru+2](<... 0.000

#21 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc4/C=C/c5ccc([N+](=O)[O-])[cH]6->[Ru+2](<-[cH]... 0.000

#22 O=[N+]([O-])c1ccc(/C=C/c2ccnc3-c4cc(/C=C/c5ccc([N+](=O)[O-])[cH]6->[Ru+2](<-[cH]... 0.000

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

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

#25 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O-])c[cH]4->[Ru+2]4<-[cH... 0.000

#26 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O-])[cH]5->[Ru+2](<-[cH]... 0.000

#27 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O-])[cH](->[Ru+2]5<-[cH]... 0.000

#28 O=[N+]([O-])c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N+](=O)[O-])[cH]5->[Ru+2](<-[cH]... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 12}