Compare #850 — BiometalDB

{"N": 8}

Ground Truth

0.000

Single-lig

0.889

Sequential

+0.889

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: C:6(eta)

#2 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)[cH]4->[Ru+2]... 0.000

#3 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc5-c6ncc[cH]7->[Ru+2](<-[cH]67)<-[n]6cccc... 0.000

#4 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)[n](->[Ru+2]<-[n]5c(-c6ccccn6... 0.000

#5 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5cccc[n]5->[Ru+2]5<-[n]6... 0.000

#6 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)[n]5->[Ru+2]6<-[cH]7cnc(-c5c4... 0.000

#7 CC1=CC(C)=[N+]2C1=C1c3ccc(C#Cc4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)[cH]5->[Ru+2]... 0.000

#8 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)cc1)c1c(C... 0.000

#9 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)[n](->[Ru+2]5<-[cH]6c(C#Cc7cc... 0.000

#10 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc4-c5cc(-c6ccccn6)nc(-c6ncc[cH]7->[Ru+2](<-[cH]... 0.000

#11 CC1=CC(C)=[N+]2C1=C(c1ccc3C#Cc4ccc(-c5cc(-c6ccccn6)nc(-c6c[cH]7->[Ru+2](<-[cH]1c... 0.000

#12 CC1=CC(C)=[N+]2C1=C(c1ccc3C#Cc4ccc(-c5cc(-c6ccccn6)nc(-c6c[cH](->[Ru+2]7<-[cH]3[... 0.000

#13 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc5-c6ncc[cH]7->[Ru+2](<-[cH]... 0.000

#14 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc5-c6cc[cH](->[Ru+2]7<-[cH]8cnc(-c(c4)n5)... 0.000

#15 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c[cH]1->[... 0.000

#16 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5c[cH](->[Ru+2])ccn5)c4)... 0.000

#17 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c[cH]3->[Ru+2... 0.000

#18 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc5-c6nccc[cH]6->[Ru+2]6<-[cH]7ccnc(-c(c4)... 0.000

#19 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)[cH](->[Ru+2]... 0.000

#20 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5cc[cH](->[Ru+2]6<-[cH]7... 0.000

#21 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5c[cH]6->[Ru+2](<-[cH]7c... 0.000

#22 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5c[cH]6->[Ru+2](<-[cH]7c... 0.000

#23 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ncc[cH]6->[Ru+2](<-[cH]... 0.000

#24 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)[cH]4->[Ru+2]4<-... 0.000

#25 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5nccc[cH]5->[Ru+2]5<-[cH... 0.000

#26 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5c[cH](->[Ru+2]6<-[cH]7c... 0.000

#27 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5c[cH]6->[Ru+2](<-[cH]7c... 0.000

#28 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ncc[cH]6->[Ru+2](<-[cH]... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 9}