Compare #851 — BiometalDB

{"N": 8}

Ground Truth

0.400

Single-lig

0.750

Sequential

+0.350

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 5}

#2 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)[n]4->[Ru+2]56(<-[n]7ccccc7-c4c3)<-[n]... 0.063

#3 CC1=[N+]2C(=C(c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c3c(C)cc(C)n3[B-]2(F)F)[... 0.000

#4 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5cccc[n]5->[Ru+2]5(<-[n]6ccccc6-c(c3)n4)<-[n]3... 0.000

#5 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ncc[cH]5->[Ru+2]<-[cH]45)c3)cc1)... 0.000

#6 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4cccc[n]4->[Ru+2]<-[n]4ccccc4-c4c... 0.000

#7 CC1=[CH](->[Ru+2])C(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc1)c1c(C... 0.000

#8 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4c[cH]5->[Ru+2](<-[cH]5cn4)<-[n]4... 0.000

#9 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)nc(-c5c[cH]6->[Ru+2](<-[cH]1c3)<-[cH]6... 0.000

#10 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)nc(-c5cc[cH](->[Ru+2]6<-[cH]1[cH]->63)... 0.000

#11 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)nc(-c5c[cH]6->[Ru+2](<-[cH]3c1)<-[cH]6... 0.000

#12 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4cc[cH](->[Ru+2])cn4)c3)cc1)c1c(C... 0.000

#13 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc1)c1c(C)[cH](->[Ru+2... 0.000

#14 CC1=CC(C)=[N+]2C1=C1c3ccc(-c4cc(-c5ccccn5)nc(-c5ncc[cH]6->[Ru+2](<-[cH]7c(C)c1n(... 0.000

#15 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)nc(-c5c[cH](->[Ru+2]6<-[cH]1[cH]->63)c... 0.000

#16 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)nc(-c5nccc[cH]5->[Ru+2]5<-[cH]1[cH]->5... 0.000

#17 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ncc[cH]5->[Ru+2](<-[cH]45)<-[n]4... 0.000

#18 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5cc[cH](->[Ru+2]6<-[cH]7cnc(-c(c3)n4)c[cH]->67... 0.000

#19 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)[cH]3->[Ru+2](<-[cH]4c... 0.000

#20 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)[cH](->[Ru+2]3<-[cH]4c... 0.000

#21 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5c[cH](->[Ru+2]6<-[cH]7cnc(-c(c3)n4)c[cH]->67)... 0.000

#22 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc4-c5c[cH]6->[Ru+2](<-[cH]34)<-[cH]6c... 0.000

#23 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5c[cH]6->[Ru+2](<-[cH]3c(-c3ccccn3)n4)<-[cH]6c... 0.000

#24 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4c[cH]5->[Ru+2](<-[cH]6cc(-c7cc(-... 0.000

#25 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4c[cH]5->[Ru+2](<-[cH]6cc(C7=C8C(... 0.000

#26 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ncc[cH]5->[Ru+2](<-[cH]6cc(C7=C8... 0.000

#27 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4c[cH](->[Ru+2]5<-[cH]6c(C7=C8C(C... 0.000

#28 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)[cH]3->[Ru+2]3<-[cH]4c(C5... 0.000

#29 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4cc[cH](->[Ru+2]5<-[cH]6ccnc(-c7c... 0.000

#30 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4c[cH]5->[Ru+2](<-[cH]6c(-c7ccc(C... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 6}