Compare #37 — BiometalDB

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

Ground Truth

0.250

Single-lig

0.357

Sequential

+0.107

Δ Sequential

Single-ligand (v1) — 316 candidates

Pred: {"N": 2}

#2 O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1 0.842

#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... 0.300

#3 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)... 0.052

#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](<-[n]3ccc(C)cc3-c2c1)<-[n]1cccc2c3nc(-c4ccc([N+](=O)[O-])cc4)[... 0.038

#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-])c1ccc(-c2nc3c4ccc[n](->[Ru+2])c4c4ncccc4c3[nH]2)cc1 0.003

#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]... 0.180

#6 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)<-[n]2cccc3c4[n... 0.001

#6 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.070

#7 O=[N+]1[O][Ru+]2<-[n]3cccc4c3c3ncccc3c3[nH]c(-c5ccc1cc5)[n]->2c43 0.000

#7 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.040

#8 c1cnc2c(c1)c1nc(-c3ccc([N+]4[O][Ru+]<-[O]=4)cc3)[nH]c1c1cccnc12 0.000

#8 Cc1cc[n]2->[Ru+]345([O][N+](=O)c6ccc(-c7[nH]c8c9ccc[n]->3c9c3ncccc3c8[n]->47)cc6... 0.020

#9 O=[N+]1[O][Ru+]<-[n]2cccc3c4[nH]c(-c5ccc1cc5)nc4c1cccnc1c32 0.000

#9 Cc1cc[n]2->[Ru+]345([O][N+](=O)c6ccc(-c7[nH]c8c9cccnc9c9c(ccc[n]->39)c8[n]->47)c... 0.010

#10 O=[N+]([O-]->[Ru+2])c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 0.000

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

#11 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)ccn3)<-[n]3cccc4c3c3ncccc... 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... 0.010

#12 O=[N+]([O-])c1ccc(-c2[nH]c3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->62)cc1 0.000

#12 Cc1cc[n]2->[Ru+2]345(<-[cH]6c(-c7[nH]c8c9cccnc9c9ncccc9c8[n]->37)ccc([N+](=O)[O-... 0.010

#13 [O-][N+](=[O]->[Ru+2])c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 0.000

#13 Cc1cc[n]2->[Ru+2]3(<-[O-][N+](=O)c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)cc4)(<-[n]4... 0.010

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

#14 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)[CH]1... 0.010

#15 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+]2[O][N+](=O)c3ccc(-c4nc5c6cccnc6c6c(ccc[n]->26)c5[n... 0.000

#15 Cc1cc[n]2->[Ru+]345([O][N+](=O)c6ccc(-c7nc8c9ccc[n]->3c9c3c(ccc[n]->43)c8[nH]7)c... 0.000

#16 O=[N+]([O-])c1ccc2-c3nc4c5ccc[n](->[Ru+2]6<-[cH]2[cH]->61)c5c1ncccc1c4[nH]3 0.000

#16 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c8ncccc8c8[nH]c(-c9ccc([N+](=O)[O-])cc9)[n]->3c8... 0.000

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

#17 Cc1cc[n]2->[Ru+]34([O][N+](=O)c5ccc(-c6[nH]c7c8cccnc8c8ncccc8c7[n]->36)cc5)(<-[n... 0.000

#18 O=[N+]([O-])c1ccc(-c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3[nH]2)[cH]->67)cc1 0.000

#18 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c8ncccc8c8c([nH]c(-c9ccc([N+](=O)[O-])cc9)[n]->3... 0.000

#19 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3c(-c4nc5c6cccnc6c6ncccc6c5[nH]4)ccc([N+](=... 0.000

#19 Cc1cc[n]2->[Ru+]34([O][N+](=O)c5ccc(-c6nc7c8cccnc8c8c(ccc[n]->38)c7[nH]6)cc5)(<-... 0.000

#20 O=[N+]([O-])c1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c5c4[nH]3 0.000

#20 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c8[nH]c(-c9ccc([N+](=O)[O-])cc9)nc8c8ccc[n]->3... 0.000

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

#21 Cc1cc[n]2->[Ru+2]3(<-[O]=[N+]([O-])c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)cc4)(<-[n... 0.000

#22 O=[N+]([O-])c1ccc(-c2nc3c([nH]2)c2c[cH]4->[Ru+2]5<-[cH]6cnc(c2nc4)c3[cH]->56)cc1 0.000

#22 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c8nc(-c9ccc([N+](=O)[O-])cc9)[nH]c8c8ccc[n]->3... 0.000

#23 O=[N+]([O-])c1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c34 0.000

#23 Cc1cc[n]2->[Ru+2]34(<-[cH]5cnc6c7ncccc7c7nc(-c8ccc([N+](=O)[O-])cc8)[nH]c7c6[cH]... 0.000

#24 O=[N+]([O-])c1ccc2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH]2[cH]->61)c5c4[nH]3 0.000

#24 Cc1cc[n]2->[Ru+]34([O][N+](=O)c5ccc(-c6nc7c8ccc[n]->3c8c3ncccc3c7[nH]6)cc5)(<-[n... 0.000

#25 O=[N+]([O-])c1ccc2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH]2[cH]->61)cc5c4[nH]3 0.000

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

#26 O=[N+]([O-])c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH](->[Ru+2])c1 0.000

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

#27 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6ccc([N+](=O)[O-])cc6)... 0.000

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

#28 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c7ccc([N+](=O)[O-])cc7... 0.000

#28 Cc1cc[n]2->[Ru+]34([O][N+](=[O]->3)c3ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)cc3)(<-[n... 0.000

#29 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5[nH]c(-c6ccc([N+](=O)[O-])c... 0.000

#29 Cc1cc[n]2->[Ru+2]34(<-[cH]5cnc6c7ncccc7c7[nH]c(-c8ccc([N+](=O)[O-])cc8)nc7c6[cH]... 0.000

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

#30 Cc1cc[n]2->[Ru+]3([O][N+](=O)c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)cc4)(<-[n]4ccc(... 0.000

#31 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccnc5c6ncccc6c6nc(-c7ccc([N+](=O)[O-])cc7)[nH]c6c54)(<... 0.000

#32 Cc1cc[n]2->[Ru+2]3(<-[cH]4cc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)ccc4[N+](=O)[O-])(<-[... 0.000

#33 Cc1cc[n]2->[Ru+2]3(<-[cH]4ccnc5c6ncccc6c6[nH]c(-c7ccc([N+](=O)[O-])cc7)nc6c54)(<... 0.000

#34 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(-c7nc8c9cccnc9c9nc[cH]->3[cH]->4c9c8[nH]7)ccc6[N+... 0.000

#35 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8ccc([N+](=O)[O-])cc8)[nH]c6c6c7nc[c... 0.000

#36 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8nc[cH]->3[cH]->4c8c3nc(-c4ccc([N+](=O)[O-])cc... 0.000

#37 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8nc(-c9ccc([N+](=O)[O-])[cH]->3[cH]->4... 0.000

#38 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc([N+](=O)[O-])ccc6-c6nc7c8cccnc8c8nc[cH]->3[cH]->4... 0.000

#39 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8ccc([N+](=O)[O-])cc8)nc6c6c7nc[c... 0.000

#40 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8nc[cH]->3[cH]->4c8c3[nH]c(-c4ccc([N+](=O)[O-]... 0.000

#41 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc(-c7nc8c([nH]7)c7cccnc7c7nc[cH]->3[cH]->4c78)ccc6[... 0.000

#42 Cc1cc[n]2->[Ru+2]345(<-[cH]6cc([N+](=O)[O-])ccc6-c6nc7c([nH]6)c6cccnc6c6nc[cH]->... 0.000

#43 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6[nH]c(-c8ccc([N+](=O)[O-])[cH]->3[cH]->48... 0.000

#44 Cc1cc[n]2->[Ru+2]345(<-[cH]6ccnc7c8ncccc8c8[nH]c(-c9ccc([N+](=O)[O-])[cH]->3[cH]... 0.000

#45 Cc1cc[n]2->[Ru+2]3(<-[cH]4cc([N+](=O)[O-])ccc4-c4nc5c6cccnc6c6ncccc6c5[nH]4)(<-[... 0.000

#46 Cc1cc[n]2->[Ru+2]345(<-[cH]6cnc7c(c6)c6nc(-c8ccc([N+](=O)[O-])[cH]->3[cH]->48)[n... 0.000

#47 Cc1cc[n]2->[Ru+2]3(<-[cH]4cnc5c(c4)c4nc(-c6ccc([N+](=O)[O-])cc6)[nH]c4c4cccnc45)... 0.000

#48 Cc1cc[n]2->[Ru+2]3(<-[cH]4cnc5c(c4)c4[nH]c(-c6ccc([N+](=O)[O-])cc6)nc4c4cccnc45)... 0.000

Sequential multi-lig (v2) — 316 candidates

Pred: {"N": 13}