Compare #39 — BiometalDB

{"N": 5, "O": 1}

Ground Truth

0.250

Single-lig

0.462

Sequential

+0.212

Δ Sequential

Single-ligand (v1) — 256 candidates

Pred: {"N": 2}

#2 O=[N+]([O-])c1cccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)c1 0.880

#2 Cc1cc[n]2->[Ru+2]<-[n]3ccc(C)cc3-c2c1 1.000

#3 O=[N+]([O-])c1cccc(-c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3[nH]2)c1 0.012

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2])c1 0.000

#4 O=[N+]([O-])c1cccc(-c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2])c1 0.005

#4 Cc1ccnc(-c2cc(C)[cH](->[Ru+2])cn2)c1 0.000

#5 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3cccc4c5nc(-c6cccc([N+](=O)[O-])c6)[nH]c5c5c... 0.000

#5 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2])c1 0.000

#6 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2cccc3c4[nH]c(-c5cccc([N+](=O)[O-])c5)nc4c4cc... 0.000

#7 O=[N+]([O-])c1cc2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH](c1)[cH]->52)c4[nH]3 0.000

#8 O=[N+]([O-])c1cc2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH](c2)[cH]->51)c4[nH]3 0.000

#9 O=[N+]([O-])c1cc2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH](c2)[cH]->31 0.000

#10 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2ccc(C)cc2-c2cc(C)ccn2)c1 0.000

#11 O=[N+]([O-])c1cc2-c3nc4c5ccc[n](->[Ru+2]6<-[cH](c2)[cH]->61)c5c1ncccc1c4[nH]3 0.000

#12 O=[N+]([O-])c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c[cH]2->[Ru+2]<-[cH]12 0.000

#13 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+]2[O][N+](=O)c3cccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]->... 0.000

#14 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3cc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc([N+](=... 0.000

#15 O=[N+]([O-])c1cc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1cc2)<-[cH]6c5c4[nH]3 0.000

#16 O=[N+]([O-])c1cc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH](c2)c1)<-[cH]5c34 0.000

#17 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c2c1)[nH]c6c5[cH]->34 0.000

#18 O=[N+]([O-])c1cccc(-c2nc3c4c[cH](->[Ru+2])cnc4c4ncccc4c3[nH]2)c1 0.000

#19 O=[N+]([O-])c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c[cH](->[Ru+2])c1 0.000

#20 O=[N+]([O-])c1cc2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH](c1)[cH]->62)c5c4[nH]3 0.000

#21 O=[N+]([O-])c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]1->[Ru+2] 0.000

#22 O=[N+]([O-])c1cc2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH](c1)[cH]->52)c34 0.000

#23 O=[N+]([O-])c1cccc(-c2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3[nH]2)c1 0.000

#24 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c2c1)nc6c5[cH]->34 0.000

#25 O=[N+]([O-])c1cc2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH](c2)[cH]->51)c34 0.000

#26 O=[N+]([O-])c1cc2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH](c1)[cH]->62)cc5c4[nH]3 0.000

#27 O=[N+]([O-])c1cccc(-c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2])c23)c1 0.000

#28 O=[N+]([O-])c1cc2-c3nc4c5c[cH](->[Ru+2]6<-[cH](c2)[cH]->61)cnc5c1ncccc1c4[nH]3 0.000

#29 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cc([N+](=O)[O-])cc(-c4nc5c6cccnc6c6ncccc6... 0.000

Sequential multi-lig (v2) — 256 candidates

Pred: {"N": 12, "O": 1}