Compare #456 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.667

Sequential

+0.667

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: C:6(eta)

#2 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)[cH]3->[R... 0.000

#3 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)[n]5->[Ru+2](<-[n]6ccccc6-c5c... 0.000

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

#5 OC1=N[C@@H]2CS[C@H](CCCCC3NCCCOc4ccc(-c5cc(-c6ccccn6)[n](->[Ru+2]<-[O]=3)c(-c3cc... 0.000

#6 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)[NH](->[Ru+2])CCCOc1ccc(-c2cc(-c3ccccn3)nc(... 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(-c4cc5-c6cccc[n]6->[Ru+2](<-[n]6ccccc6-c(c4)n... 0.000

#9 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc4-c5cc(-c6ccccn6)nc(-c6c[cH](->[Ru+2]7<-[cH]3[... 0.000

#10 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc5-c6cccc[n]6->[Ru+2](<-[n]6ccccc6-c6cc(-... 0.000

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

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

#13 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCOc1ccc2-c3cc(-c4ccccn4)nc(-c4c[cH](->[R... 0.000

#14 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)... 0.000

#15 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCOc1ccc2-c3cc(-c4ccccn4)nc(-c4ccccn4)[cH... 0.000

#16 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)[cH]3->[R... 0.000

#17 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3c[cH](->[R... 0.000

#18 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)[cH]3->[R... 0.000

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

#20 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)[cH]3->[R... 0.000

#21 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)[cH]4->[Ru+2]45<... 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#Cc3ccc4-c5cc(-c6ccccn6)nc(-c6ccccn6)[cH]5->[Ru+2]5(<... 0.000

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

#25 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)[cH]4->[Ru+2]45<... 0.000

#26 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc4-c5cc(-c6ccccn6)nc(-c6nccc[cH]6->[Ru+2]6(<-[c... 0.000

#27 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)[cH]4->[Ru+2]45<... 0.000

#28 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5cc[cH](->[Ru+2]67<-[cH]... 0.000

#29 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5nccc[cH]5->[Ru+2]56<-[c... 0.000

#30 CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3ccc(-c4cc(-c5ccccn5)nc(-c5c[cH](->[Ru+2]67<-[cH]8... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 9}