Compare #186 — BiometalDB

{"O": 1, "N": 3}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 266 candidates

Pred: {"N": 2}

#2 O=[N+]([O-])c1cc(Br)cnc1[N]1=Cc2cccc[n]2->[Ru+2]<-1 0.994

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1cccc[... 0.070

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.251

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 CC(C)[c]12->[Ru+]345678([O][N+](=O)c9cc(Br)c[n]->3c9N=Cc3cccc[n]->43)<-[cH]([cH]... 0.020

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.025

#4 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#4 CC(C)[c]12->[Ru+]34567([O][N+](=O)c8cc(Br)cnc8N=Cc8cccc[n]->38)<-[cH]([cH]->41)[... 0.000

#5 O=[N+]([O-])c1cc(Br)c[n]2->[Ru+2]<-[N](=Cc3ccccn3)c12 0.000

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#5 CC(C)[c]12->[Ru+]345678(<-[cH]9cnc(C=Nc%10ncc(Br)cc%10[N+](=O)[O-])[cH]->3[cH]->... 0.000

#6 O=[N+]1[O][Ru+]2<-[n]3ccccc3C=Nc3c1cc(Br)c[n]->23 0.000

#6 CC(C)[c]12->[Ru+]34567([O][N+](=O)c8cc(Br)c[n]->3c8N=Cc3ccccn3)<-[cH]([cH]->41)[... 0.000

#7 O=[N+]([O-])c1cc(Br)cnc1[N]1=Cc2nccc[cH]2->[Ru+2]<-1 0.000

#7 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH](c1ccccn1)[... 0.000

#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#8 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1ccccc1C=N... 0.000

#9 O=[N+]([O-])c1cc(Br)cnc1N=C[c]12->[Ru+2]<-[n]1cccc2 0.000

#9 CC(C)[c]12->[Ru+]3456([O][N+](=O)c7cc(Br)cnc7N=Cc7ccccn7)<-[cH]([cH]->31)[c]->4(... 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cc(Br)cc([N+](=O)[O-])c1N=Cc1ccccn1 0.000

#10 CC(C)[c]12->[Ru+2]34567(<-[cH]8cccnc8C=[N]->3c3ncc(Br)cc3[N+](=O)[O-])<-[cH]([cH... 0.000

#11 O=[N+]([O-])c1cc(Br)c[n]2->[Ru+2]3<-[cH]4ccnc(C=Nc12)[cH]->34 0.000

#11 CC(C)[c]12->[Ru+]34567([O][N+](=[O]->3)c3cc(Br)cnc3N=Cc3ccccn3)<-[cH]([cH]->41)[... 0.000

#12 O=[N+]([O-]->[Ru+2])c1cc(Br)cnc1N=Cc1ccccn1 0.000

#12 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1ccccn... 0.000

#13 Brc1cnc(N=Cc2ccccn2)c([N+]2[O][Ru+]<-[O]=2)c1 0.000

#13 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1ccccn1... 0.000

#14 O=[N+]([O-])c1cc(Br)c[n]2->[Ru+2]3<-[cH]4cnc(C=Nc12)c[cH]->34 0.000

#14 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1ccccc1C=Nc... 0.000

#15 O=[N+]([O-])c1cc(Br)cnc1N=CC1=C[CH]2[Ru+2][CH]2C=N1 0.000

#15 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc[c]->... 0.000

#16 [O-][N+](=[O]->[Ru+2])c1cc(Br)cnc1N=Cc1ccccn1 0.000

#16 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cc(Br)cc([... 0.000

#17 O=[N+]([O-])c1cc(Br)cnc1N=Cc1ncc[cH]2->[Ru+2]<-[cH]12 0.000

#17 CC(C)[c]12->[Ru+2]3456(<-[O-][N+](=O)c7cc(Br)cnc7N=Cc7ccccn7)<-[cH]([cH]->31)[c]... 0.000

#18 O=[N+]([O-])c1cc(Br)cnc1N=Cc1c[cH]2->[Ru+2]<-[cH]2cn1 0.000

#18 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(C=Nc%10c([N+](=O)[O-])cc(Br)c[n]->3%10)[cH]... 0.000

#19 O=[N+]([O-])c1cc(Br)cnc1N=Cc1nc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#19 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc(C=Nc%10c([N+](=O)[O-])cc(Br)c[n]->3%10)c[cH]... 0.000

#20 O=[N+]([O-])c1c2N=Cc3c[cH]4->[Ru+2](<-[cH]1c(Br)cn2)<-[cH]4cn3 0.000

#20 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccnc7C=Nc7ncc(Br)cc7[N+](=O)[O-])<-[cH]([cH]->31)... 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(C=Nc4ncc(Br)cc4[N+](=O)[O-])[cH]->23)c1 0.000

#21 CC(C)[c]12->[Ru+2]3456(<-[O]=[N+]([O-])c7cc(Br)cnc7N=Cc7ccccn7)<-[cH]([cH]->31)[... 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C=Nc4ncc(Br)cc4[N+](=O)[O-])nc3)<-[cH]12 0.000

#22 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccnc(C=Nc9ncc(Br)cc9[N+](=O)[O-])[cH]->38)<-[cH](... 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccnc(C=Nc3ncc(Br)cc3[N+](=O)[O-])[cH]->12 0.000

#23 CC(C)[c]12->[Ru+2]3456(<-[cH]7c(Br)cnc(N=Cc8ccccn8)c7[N+](=O)[O-])<-[cH]([cH]->3... 0.000

#24 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccnc3C=Nc3ncc(Br)cc3[N+](=O)[O-])<-[cH]12 0.000

#24 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(C=Nc8ncc(Br)cc8[N+](=O)[O-])nc7)<-[cH]([cH]->3... 0.000

#25 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(C=Nc4ncc(Br)cc4[N+](=O)[O-])c[cH]->23)c1 0.000

#25 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc(C=Nc9ncc(Br)cc9[N+](=O)[O-])c[cH]->38)<-[cH](... 0.000

#26 O=[N+]([O-])c1cc(Br)cnc1N=Cc1cc[cH](->[Ru+2])cn1 0.000

#26 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(Br)cnc(N=Cc%10ncc[cH]->3[cH]->4%10)c9[N+](=O)[... 0.000

#27 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(C=Nc3ncc(Br)cc3[N+](=O)[O-])c[cH]->12 0.000

#27 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc(C=Nc8ncc(Br)cc8[N+](=O)[O-])c7)<-[cH]([cH]->3... 0.000

#28 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=NC(C=Nc2... 0.000

#29 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(Br)cnc(N=Cc%10c[cH]->3[cH]->4cn%10)c9[N+](=O)[... 0.000

Sequential multi-lig (v2) — 266 candidates