Compare #779 — BiometalDB

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

Ground Truth

0.143

Single-lig

0.385

Sequential

+0.242

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 5}

#2 O=[N+]([O-])c1ccc2nc(-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]45(<-[n]6cccc... 0.087

#3 O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5c6ccc[n](->[Ru+2]7<-[n]8ccccc8-c8cccc[n]->78)c... 0.077

#4 O=[N+]1[O][Ru+]2<-[n]3cccc4c5nc(-c6ccc(-c7[nH]c8cc1ccc8[n]->27)cc6)[nH]c5c1cccnc... 0.000

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

#6 O=[N+]([O-])c1ccc2c(c1)[nH]c1-c3ccc(-c4nc5c6ccc[n](->[Ru+2](<-[n]7ccccc7-c7ccccn... 0.000

#7 O=[N+]([O-])c1ccc2nc(-c3ccc4-c5nc6c7cccnc7c7c(ccc[n]7->[Ru+2]7<-[cH]3[cH]->74)c6... 0.000

#8 O=[N+]([O-])c1ccc2c(c1)[nH]c(-c1ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc1)[n]2->[Ru+... 0.000

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

#10 O=[N+]([O][Ru+](<-[n]1ccccc1-c1ccccn1)<-[n]1ccccc1-c1ccccn1)c1ccc2nc(-c3ccc(-c4n... 0.000

#11 O=[N+]([O-])c1ccc2nc3-c4ccc(-c5nc6c7cccnc7c7nc[cH]8->[Ru+2](<-[cH]1c2[nH]3)<-[cH... 0.000

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

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

#14 O=[N+]([O-])c1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7ncc[cH](->[Ru+2]8<-[cH]1[cH]->8c2n... 0.000

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

#16 O=[N+]([O-])c1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)[cH]5->[Ru+2](<-[cH]... 0.000

#17 O=[N+]([O-])c1ccc2nc(-c3ccc4-c5nc6c7cccnc7c7nc[cH]8->[Ru+2](<-[cH]4c3)<-[cH]8c7c... 0.000

#18 O=[N+]([O-])c1cc2[nH]c3-c4ccc(-c5nc6c7c[cH](->[Ru+2]8<-[cH]1[cH]->8c2n3)cnc7c1nc... 0.000

#19 O=[N+]([O-])c1cc2[nH]c3-c4ccc(-c5nc6c([nH]5)c5cccnc5c5nc[cH]7->[Ru+2](<-[cH]1cc2... 0.000

#20 O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8ccc(-c9ccccn9... 0.000

#21 O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8ccnc(-c9ccccn... 0.000

#22 O=[N+]([O-])c1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)[cH](->[Ru+2]5<-[cH]... 0.000

#23 O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c2[cH]1->[Ru+2... 0.000

#24 O=[N+]([O-])c1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)[cH]5->[Ru+2](<-[cH]... 0.000

#25 O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncc[cH](->[Ru+2]7<-[cH]8ccnc(-c9cccc... 0.000

#26 O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]8cnc(-c9ccccn9... 0.000

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

#28 O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5c6c[cH](->[Ru+2]7<-[cH]8ccnc(-c9ccccn9)[cH]->7... 0.000

#29 O=[N+]([O-])c1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2c[cH]1->[Ru+2... 0.000

#30 O=[N+]([O-])c1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH]4->[Ru+2](<-[cH]5c... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 12}