Compare #142 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.875

Sequential

+0.542

Δ Sequential

Single-ligand (v1) — 318 candidates

Pred: {"N": 4}

#2 O=C1c2ccccc2C(=O)[N]12CCCOc1ccc(-c3cc4-c5cccc[n]5->[Ru+2]<-25<-[n]2ccccc2-c(c3)[... 0.025

#2 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5cccc[n]5->[Ru+2]5<-[n]6ccccc6-c(c3)[n]->54)cc... 0.980

#3 CC1=[N+]2C3=C(c4ccc(-c5cc(-c6ccccn6)nc(-c6cccc[n]6->[Ru+2]6[CH]1[C]36C)c5)cc4)c1... 0.000

#3 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)[n]4->[Ru+2]<-[n]5ccccc5-c4c3)cc1)c1c(... 0.160

#4 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4cccc[n]4->[Ru+2]4<-[n]5ccccc5-c5... 0.000

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

#5 O=C1c2cc[cH]3->[Ru+2]<-[cH]3c2C(=O)N1CCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c... 0.000

#5 CC1=[N+]2C3=C(c4ccc(-c5cc(-c6ccccn6)nc(-c6cccc[n]6->[Ru+2]6[CH]1[C]36C)c5)cc4)c1... 0.000

#6 O=C1c2c[cH]3->[Ru+2]<-[cH]3cc2C(=O)N1CCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c... 0.000

#6 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4cccc[n]4->[Ru+2])c3)cc1)c1c(C)cc... 0.000

#7 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4nc[cH]5->[Ru+]6<-[cH]4[cH]->65)c... 0.000

#7 CC1=[N+]2C3=C(c4ccc(-c5cc(-c6ccccn6)[n](->[Ru+2]6[CH]1[C]36C)c(-c1ccccn1)c5)cc4)... 0.000

#8 O=C1c2ccccc2C(=O)N1CCCOc1ccc2-c3cc(-c4ccccn4)nc(-c4cccc[n]4->[Ru+2]4<-[cH]1[cH]-... 0.000

#8 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)[cH]3->[Ru+2]<-[cH]13)... 0.000

#9 O=C1c2cc[cH]3->[Ru+2]4<-[cH]3c2C(=O)N1CCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3cccc[n]->4... 0.000

#9 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5cccc[n]5->[Ru+2]<-[n]5ccccc5-c(c3)n4)cc1)c1c(... 0.000

#10 O=C1c2c[cH]3->[Ru+2]4<-[cH]3cc2C(=O)N1CCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3cccc[n]->4... 0.000

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

#11 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5c[cH]6->[Ru+2](<-[cH]6cn5)<-[n]5ccccc5-c(c3)n... 0.000

#11 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)nc(-c5cccc[n]5->[Ru+2]5<-[cH]1[cH]->53... 0.000

#12 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5ncc[cH]6->[Ru+2](<-[cH]56)<-[n]5ccccc5-c(c3)n... 0.000

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

#13 O=C1c2c[cH]3->[Ru+2]4<-[cH]3cc2C(=O)N1CCCOc1ccc(-c2cc(-c3ccccn3)[n]->4c(-c3ccccn... 0.000

#13 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4c[cH]5->[Ru+2]<-[cH]5cn4)c3)cc1)... 0.000

#14 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)[n](->[Ru+2]<-[n]4ccccc4-c4cc(-c5ccc(O... 0.000

#14 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4nc[cH]5->[Ru+]6<-[cH]4[cH]->65)c... 0.000

#15 O=C1c2ccc[cH]3->[Ru+2]4<-[cH]5c(OCCCN1C(=O)c23)ccc(-c1cc(-c2ccccn2)nc(-c2ccccn2)... 0.000

#15 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(C4=C[CH]5[Ru+2][CH]5C=N4)nc(-c4ccccn4)c3)cc1)c1c... 0.000

#16 O=C1c2cc[cH]3->[Ru+2]4<-[cH]5cc(OCCCN1C(=O)c2[cH]->43)ccc5-c1cc(-c2ccccn2)nc(-c2... 0.000

#16 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)[n](->[Ru+2]5<-[cH]1[cH]->53)c(-c1cccc... 0.000

#17 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c[cH]1->[Ru+2])c1c(C)c... 0.000

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

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

#18 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)[n]4->[Ru+2]5<-[cH]6ccnc(-c4c3)[cH]->5... 0.000

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

#19 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5c[cH]6->[Ru+2](<-[cH]6cn5)<-[n]5ccccc5-c(c3)n... 0.000

#20 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c[cH]1->[Ru+2]1<-[cH]3... 0.000

#20 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5ncc[cH]6->[Ru+2](<-[cH]56)<-[n]5ccccc5-c(c3)n... 0.000

#21 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc4-c5ncc[cH]6->[Ru+2](<-[cH]34)<-[cH]... 0.000

#21 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)[n]4->[Ru+2]5<-[cH]6cnc(-c4c3)c[cH]->5... 0.000

#22 O=C1c2c[cH]3->[Ru+2]4<-[cH]5ccc(-c6cc(-c7ccc(OCCCN1C(=O)c2c[cH]->43)cc7)cc(-c1cc... 0.000

#22 CC1=CC(C)=[N+]2C1=C1c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)[cH]4->[Ru+2](<-[cH]5c... 0.000

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

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

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

#24 CC1=CC(C)=[N+]2C1=C1c3ccc(-c4cc(-c5ccccn5)nc(-c5c[cH]6->[Ru+2](<-[cH]7c(C)c1n(c7... 0.000

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

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

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

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

#27 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4c[cH]5->[Ru+2](<-[cH]6cc(OCCCN7C... 0.000

#27 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c[cH]1->[Ru+2])c1c(C)c... 0.000

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

#28 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)nc(-c5ncc[cH]6->[Ru+2](<-[cH]1c3)<-[cH... 0.000

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

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

#30 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4nccc[cH]4->[Ru+2]4<-[cH]5ccc6c([... 0.000

#30 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)nc(-c5ncc[cH]6->[Ru+2](<-[cH]3c1)<-[cH... 0.000

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

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

#32 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)[cH](->[Ru+2])c1)c1c(C... 0.000

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

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

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

#36 CC1=CC(C)=[N+]2C1=C(c1ccc3-c4cc(-c5ccccn5)nc(-c5ccccn5)[cH]4->[Ru+2]4<-[cH]1[cH]... 0.000

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

#38 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4nccc[cH]4->[Ru+2])c3)cc1)c1c(C)c... 0.000

#39 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc4-c5ncc[cH]6->[Ru+2](<-[cH]34)<-[cH]... 0.000

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

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

#42 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)[cH]3->[Ru+2])cc1)c1c(C)c... 0.000

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

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

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

#46 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5c[cH]6->[Ru+2](<-[cH]7cccnc7-c(c3)n4)<-[cH]6c... 0.000

#47 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5ncc[cH]6->[Ru+2](<-[cH]3c(-c3ccccn3)n4)<-[cH]... 0.000

#48 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc4-c5nccc[cH]5->[Ru+2]5<-[cH]6ccnc(-c(c3)n4)[cH]->... 0.000

#49 CC1=CC(C)=[N+]2C1=C(c1ccc(-c3cc(-c4ccccn4)nc(-c4c[cH](->[Ru+2])ccn4)c3)cc1)c1c(C... 0.000

Sequential multi-lig (v2) — 318 candidates

Pred: {"N": 7}