Compare #38 — BiometalDB

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

Ground Truth

0.143

Single-lig

0.385

Sequential

+0.242

Δ Sequential

Single-ligand (v1) — 335 candidates

Pred: {"N": 5}

#2 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)<-[n]1cccc2c5[nH]c(-c6ccccc6[N+](=O)[O-... 0.199

#2 Cc1cc[n]2->[Ru+2]<-[n]3ccc(C)cc3-c2c1 1.000

#2 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31 0.250

#2 Cc1cc[n]2->[Ru+2]345(<-[n]6ccc(C)cc6-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n... 0.310

#3 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c1c1ncccc1c1[nH]c(-c4ccccc4[N... 0.020

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2])c1 0.000

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1 0.000

#3 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.190

#4 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.012

#4 Cc1ccnc(-c2cc(C)[cH](->[Ru+2])cn2)c1 0.000

#4 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[n]4ccc(C)cc4-c4cc(C)cc[n]->34)cn2)c1 0.000

#4 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.180

#5 O=[N+]([O-])c1ccccc1-c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2] 0.004

#5 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2])c1 0.000

#5 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1 0.000

#5 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.100

#6 O=[N+]1[O][Ru+]2<-[n]3cccc4c5nc(-c6ccccc61)[nH]c5c1ccc[n]->2c1c43 0.003

#6 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.050

#7 O=[N+]1[O][Ru+]<-[n]2c(-c3ccccc31)[nH]c1c3cccnc3c3ncccc3c12 0.000

#7 Cc1cc[n]2->[Ru+]345([O][N+](=O)c6ccccc6-c6[nH]c7c8ccc[n]->3c8c3ncccc3c7[n]->46)(... 0.030

#8 O=[N+]1[O][Ru+]<-[n]2cccc3c4[nH]c(-c5ccccc51)nc4c1cccnc1c32 0.000

#8 Cc1cc[n]2->[Ru+]345([O][N+](=O)c6ccccc6-c6[nH]c7c8cccnc8c8c(ccc[n]->38)c7[n]->46... 0.020

#9 O=[N+]1[O][Ru+]<-[n]2cccc3c4nc(-c5ccccc51)[nH]c4c1cccnc1c32 0.000

#9 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.010

#10 c1ccc([N+]2[O][Ru+]<-[O]=2)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 0.000

#10 Cc1cc[n]2->[Ru+2]3(<-[O-][N+](=O)c4ccccc4-c4nc5c6cccnc6c6ncccc6c5[nH]4)(<-[n]4cc... 0.000

#11 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)ccn3)<-[n]3cccc4c5[nH]c(-... 0.000

#11 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.000

#12 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13 0.000

#12 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc([N+](=O)[O-])c(-c7[nH]c8c9cccnc9c9ncccc9c8[n]->3... 0.000

#13 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1 0.000

#13 Cc1cc[n]2->[Ru+]34([O][N+](=O)c5ccccc5-c5[nH]c6c7cccnc7c7ncccc7c6[n]->35)(<-[n]3... 0.000

#14 O=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3nc[cH]4->[Ru+2]<-[cH]4c3c2[nH]1 0.000

#14 Cc1cc[n]2->[Ru+2]3456(<-[n]7ccc(C)cc7-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH... 0.000

#15 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2ccc(C)cc2-c2cc(C)ccn2)c1 0.000

#15 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.000

#16 O=[N+]([O-])c1c[cH]2->[Ru+]3<-[cH](c1-c1nc4c5cccnc5c5ncccc5c4[nH]1)[cH]->32 0.000

#16 Cc1cc[n]2->[Ru+]345([O][N+](=O)c6ccccc6-c6nc7c8ccc[n]->3c8c3c(ccc[n]->43)c7[nH]6... 0.000

#17 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6ccccc6[N+](=O)[O-])[nH... 0.000

#17 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c8ncccc8c8[nH]c(-c9ccccc9[N+](=O)[O-])[n]->3c8c7... 0.000

#18 O=[N+]([O-])c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]-... 0.000

#18 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(-c7[nH]c8c9cccnc9c9ncccc9c8[n]->37)c([N+](=O)[O-... 0.000

#19 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2](<-[n]2ccc(C)cc2-c2cc(C)ccn2)<-[n]2cccc3c4[nH]c(-c... 0.000

#19 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.000

#20 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5[nH]c(-c6ccccc6[N+](=O)[O-])... 0.000

#20 Cc1cc[n]2->[Ru+]345(<-[cH]6cc(-c7nc8c9cccnc9c9ncccc9c8[nH]7)c([N+](=O)[O-])[cH]-... 0.000

#21 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1cc2)[nH]c6c5[cH]->34 0.000

#21 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c8ncccc8c8c([nH]c(-c9ccccc9[N+](=O)[O-])[n]->38)... 0.000

#22 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2](<-[n]2ccc(C)cc2-c2cc(C)ccn2)<-[n]2cccc3c4nc(-c5cc... 0.000

#22 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.000

#23 O=[N+]([O-])c1c2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1ccc2)<-[cH]6c5c4[nH]3 0.000

#23 Cc1cc[n]2->[Ru+]345(<-[cH]6cc([N+](=O)[O-])c(-c7nc8c9cccnc9c9ncccc9c8[nH]7)[cH]-... 0.000

#24 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1c2)[nH]c6c5[cH]->34 0.000

#24 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.000

#25 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1[cH]->32)[nH]c6c54 0.000

#25 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(-c7[nH]c8c9cccnc9c9ncccc9c8[n]->37)c([N+](=O)[O-]... 0.000

#26 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1c2)nc6c5[cH]->34 0.000

#26 Cc1cc[n]2->[Ru+2]3(<-[O]=[N+]([O-])c4ccccc4-c4nc5c6cccnc6c6ncccc6c5[nH]4)(<-[n]4... 0.000

#27 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1[cH]->32)nc4c1cccnc15 0.000

#27 Cc1cc[n]2->[Ru+]34([O][N+](=O)c5ccccc5-c5nc6c7cccnc7c7c(ccc[n]->37)c6[nH]5)(<-[n... 0.000

#28 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c7ccccc7[N+](=O)[O-])[nH]... 0.000

#28 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c8[nH]c(-c9ccccc9[N+](=O)[O-])nc8c8ccc[n]->3c8... 0.000

#29 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)c([N+](... 0.000

#29 Cc1cc[n]2->[Ru+]34([O][N+](=O)c5ccccc5-c5nc6c7ccc[n]->3c7c3ncccc3c6[nH]5)(<-[n]3... 0.000

#30 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(-c7nc8c9cccnc9c9c(ccc[n]->39)c8[nH]7)c([N+](=O)[... 0.000

#31 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c8nc(-c9ccccc9[N+](=O)[O-])[nH]c8c8ccc[n]->3c8... 0.000

#32 Cc1cc[n]2->[Ru+2]34(<-[cH]5cnc6c7ncccc7c7nc(-c8ccccc8[N+](=O)[O-])[nH]c7c6[cH]->... 0.000

#33 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(-c7nc8c9cccnc9c9c(ccc[n]->39)c8[nH]7)c([N+](=O)[O... 0.000

#34 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc([N+](=O)[O-])c(-c7nc8c9cccnc9c9c(ccc[n]->39)c8[n... 0.000

#35 Cc1cc[n]2->[Ru+2]34(<-[cH]5ccc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)c([N+](=O)[O-])[cH]... 0.000

#36 Cc1cc[n]2->[Ru+]3([O][N+](=O)c4ccccc4-c4nc5c6cccnc6c6ncccc6c5[nH]4)(<-[n]4ccc(C)... 0.000

#37 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(-c7nc8c9ccc[n]->3c9c3ncccc3c8[nH]7)c([N+](=O)[O-... 0.000

#38 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(-c7nc8c9ccc[n]->3c9c3ncccc3c8[nH]7)c([N+](=O)[O-]... 0.000

#39 Cc1cc[n]2->[Ru+]34([O][N+](=[O]->3)c3ccccc3-c3nc5c6cccnc6c6ncccc6c5[nH]3)(<-[n]3... 0.000

#40 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc([N+](=O)[O-])c(-c7nc8c9ccc[n]->3c9c3ncccc3c8[nH]... 0.000

#41 Cc1cc[n]2->[Ru+2]34(<-[cH]5ccc([N+](=O)[O-])c(-c6nc7c8cccnc8c8ncccc8c7[nH]6)[cH]... 0.000

#42 Cc1cc[n]2->[Ru+2]34(<-[cH]5cnc6c7ncccc7c7[nH]c(-c8ccccc8[N+](=O)[O-])nc7c6[cH]->... 0.000

#43 Cc1cc[n]2->[Ru+2]34(<-[cH]5cc(-c6nc7c8cccnc8c8ncccc8c7[nH]6)c([N+](=O)[O-])c[cH]... 0.000

#44 Cc1cc[n]2->[Ru+2]3456(<-[cH]7c(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)c([N+](=O)[... 0.000

#45 Cc1cc[n]2->[Ru+2]3(<-[cH]4cccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)c4[N+](=O)[O-])(<-[... 0.000

#46 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(-c7nc8c9cccnc9c9nc[cH]->3[cH]->4c9c8[nH]7)c6[N+... 0.000

#47 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc([N+](=O)[O-])c6-c6nc7c8cccnc8c8nc[cH]->3[cH]->4... 0.000

#48 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc(-c7nc8c([nH]7)c7cccnc7c7nc[cH]->3[cH]->4c78)c6[... 0.000

#49 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc(-c9cc[cH]->3[cH]->4c9[N+](=O)[O-])... 0.000

#50 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8ccccc8[N+](=O)[O-])[nH]c6c6c7nc[cH]... 0.000

#51 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8nc[cH]->3[cH]->4c8c3nc(-c4ccccc4[N+](=O)[O-])... 0.000

#52 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc(-c9c([N+](=O)[O-])cc[cH]->3[cH]->4... 0.000

#53 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccnc5c6ncccc6c6nc(-c7ccccc7[N+](=O)[O-])[nH]c6c54)(<-[... 0.000

#54 Cc1cc[n]2->[Ru+2]345(<-[cH]6cccc([N+](=O)[O-])c6-c6nc7c([nH]6)c6cccnc6c6nc[cH]->... 0.000

#55 Cc1cc[n]2->[Ru+2]3(<-[cH]4cccc([N+](=O)[O-])c4-c4nc5c6cccnc6c6ncccc6c5[nH]4)(<-[... 0.000

#56 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8ccccc8[N+](=O)[O-])nc6c6c7nc[cH]... 0.000

#57 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8nc[cH]->3[cH]->4c8c3[nH]c(-c4ccccc4[N+](=O)[O... 0.000

#58 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(-c7nc8c9cccnc9c9nc[cH]->3[cH]->4c9c8[nH]7)c([N+]... 0.000

#59 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8cc[cH]->3[cH]->4c8[N+](=O)[O-])n... 0.000

#60 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccnc5c6ncccc6c6[nH]c(-c7ccccc7[N+](=O)[O-])nc6c54)(<-[... 0.000

#61 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc(-c9c[cH]->3[cH]->4cc9[N+](=O)[O-])... 0.000

#62 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8c([N+](=O)[O-])cc[cH]->3[cH]->48... 0.000

#63 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8cc[cH]->3[cH]->4c8[N+](=O)[O-])[nH]... 0.000

#64 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8[nH]c(-c9cc[cH]->3[cH]->4c9[N+](=O)[O... 0.000

#65 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc(-c7nc8c([nH]7)c7cccnc7c7nc[cH]->3[cH]->4c78)c([N... 0.000

#66 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8c([N+](=O)[O-])cc[cH]->3[cH]->48)[n... 0.000

#67 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc([N+](=O)[O-])c(-c7nc8c9cccnc9c9nc[cH]->3[cH]->4c... 0.000

#68 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8[nH]c(-c9c([N+](=O)[O-])cc[cH]->3[cH]... 0.000

#69 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8c[cH]->3[cH]->4cc8[N+](=O)[O-])n... 0.000

#70 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccc([N+](=O)[O-])c(-c7nc8c([nH]7)c7cccnc7c7nc[cH]->3... 0.000

#71 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8c[cH]->3[cH]->4cc8[N+](=O)[O-])[nH]... 0.000

#72 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8[nH]c(-c9c[cH]->3[cH]->4cc9[N+](=O)[O... 0.000

#73 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)c([N+](=O)[O-])c4)(<... 0.000

#74 Cc1cc[n]2->[Ru+2]3(<-[cH]4cnc5c(c4)c4nc(-c6ccccc6[N+](=O)[O-])[nH]c4c4cccnc45)(<... 0.000

#75 Cc1cc[n]2->[Ru+2]3(<-[cH]4cnc5c(c4)c4[nH]c(-c6ccccc6[N+](=O)[O-])nc4c4cccnc45)(<... 0.000

#76 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccc([N+](=O)[O-])c(-c5nc6c7cccnc7c7ncccc7c6[nH]5)c4)(<... 0.000

Sequential multi-lig (v2) — 335 candidates

Pred: {"N": 12}