Compare #222 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 268 candidates

Pred: {"O": 1}

#2 Cc1ccc(C(C)C)[cH](->[Ru+][O]c2ccccc2C=Nc2c(C)cccc2C)c1 0.000

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

#2 Cc1cccc(C)c1[N]1=Cc2ccccc2[O][Ru+]<-123456<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4[cH]... 0.360

#3 Cc1cccc(C)c1N=Cc1ccccc1[O][Ru+]<-[cH]1cc(C(C)C)ccc1C 0.000

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

#3 Cc1cccc(C)c1N=Cc1ccccc1[O][Ru+]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c]... 0.010

#4 Cc1cccc(C)c1N=Cc1cc[cH]2->[Ru+][O]c1c2 0.000

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

#4 Cc1cccc(C)c1N=Cc1c2[O][Ru+]34567(<-[cH]1ccc2)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->5[... 0.010

#5 Cc1c[cH]2->[Ru+][O]c3ccccc3C=Nc1c(C)c2 0.000

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

#5 Cc1cc[cH]2->[Ru+]34567([O]c8ccccc8C=Nc1c2C)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->5[cH... 0.000

#6 Cc1cccc(C)c1[N](->[Ru+2])=Cc1ccccc1[O-] 0.000

#6 Cc1c[cH]2->[Ru+]34567([O]c8ccccc8C=Nc1c(C)c2)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->5[... 0.000

#7 Cc1cccc(C)c1N=Cc1c[cH]2->[Ru+]3<-[cH](c1[O-])[cH]->32 0.000

#7 Cc1cccc(C)c1N=Cc1cc[cH]2->[Ru+]34567([O]c1c2)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->5[... 0.000

#8 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#8 Cc1cccc(C)c1[N]1[CH](c2ccccc2[O-])[Ru+2]123456<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4... 0.000

#9 Cc1c(N=Cc2ccccc2[O-])c(C)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#9 Cc1cccc(C)c1N=Cc1c[cH]2->[Ru+]34567([O]c1cc2)<-[cH]1[cH]->3[c]->4(C(C)C)[cH]->5[... 0.000

#10 Cc1cccc(C)c1N=Cc1ccc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1[O-] 0.000

#10 Cc1cccc(C)c1[N]1=Cc2ccccc2[O-]->[Ru+2]<-123456<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4... 0.000

#11 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(C=Nc4c(C)cccc4C)c([O-])[cH]->23)c1 0.000

#11 Cc1cccc(C)c1[N]1=Cc2c([O-])ccc[cH]2->[Ru+2]<-123456<-[cH]1[cH]->2[c]->3(C(C)C)[c... 0.000

#12 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc([O-])c(C=Nc4c(C)cccc4C)[cH]->23)c1 0.000

#12 Cc1cccc(C)c1N=Cc1c[cH]2->[Ru+]345678(<-[cH](c1[O-])[cH]->32)<-[cH]1[cH]->4[c]->5... 0.000

#13 Cc1cccc(C)c1N=Cc1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1[O-] 0.000

#13 Cc1cccc(C)c1[N](=Cc1ccccc1[O-])->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[c... 0.000

#14 Cc1cccc(C)c1N=Cc1c([O-])ccc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#14 Cc1cccc(C)c1N=Cc1ccccc1[O-]->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->... 0.000

#15 Cc1cccc(C)c1N=Cc1cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1[O-] 0.000

#15 Cc1cccc(C)c1N=Cc1c([O-])c[cH]2->[Ru+]345678(<-[cH]1[cH]->32)<-[cH]1[cH]->4[c]->5... 0.000

#16 Cc1cccc(C)c1N=Cc1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)ccc1[O-] 0.000

#16 Cc1cccc(C)c1N=CC1=C([O-])[CH]2[CH]3[CH]4[CH]1[Ru+2]23415678<-[cH]2[cH]->1[c]->5(... 0.000

#17 Cc1c[cH]2->[Ru+2]3<-[cH]4cccc([O-])c4C=Nc1c(C)[cH]->32 0.000

#17 Cc1cccc(C)c1N=CC1=C([O-])C=C[CH]2[CH]1[Ru+2]213456<-[cH]2[cH]->1[c]->3(C(C)C)[cH... 0.000

#18 Cc1cc[cH]2->[Ru+2]3<-[cH]4ccc([O-])c(C=Nc1c2C)[cH]->34 0.000

#18 Cc1c(N=Cc2ccccc2[O-])c(C)[cH]2->[Ru+]345678(<-[cH]1[cH]->32)<-[cH]1[cH]->4[c]->5... 0.000

#19 Cc1cc[cH]2->[Ru+2]3<-[cH]4cc([O-])c(C=Nc1c2C)c[cH]->34 0.000

#19 Cc1cccc(C)c1N=CC1=C([O-])[CH]2[CH](C=C1)[Ru+2]213456<-[cH]2[cH]->1[c]->3(C(C)C)[... 0.000

#20 Cc1c[cH]2->[Ru+2]3<-[cH]4ccc([O-])c(C=Nc1c(C)[cH]->32)c4 0.000

#20 Cc1cccc(C)c1N=Cc1c([O-])[cH]2->[Ru+2]3456789(<-[cH]1[cH]->3[cH]->42)<-[cH]1[cH]-... 0.000

#21 Cc1cccc(C)c1N=Cc1c([O-])ccc[cH]1->[Ru+2] 0.000

#21 Cc1cccc(C)c1N=Cc1c([O-])cc[cH]2->[Ru+2]34567(<-[cH]12)<-[cH]1[cH]->3[c]->4(C(C)C... 0.000

#22 Cc1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc(C)c1N=Cc1ccccc1[O-] 0.000

#22 Cc1cccc(C)c1N=Cc1c([O-])ccc[cH]1->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[... 0.000

#23 Cc1c[cH]2->[Ru+2]3<-[cH]4ccc([O-])c(C=Nc1c(C)c2)[cH]->34 0.000

#23 Cc1cccc(C)c1N=Cc1c[cH]2->[Ru+2]34567(<-[cH]2cc1[O-])<-[cH]1[cH]->3[c]->4(C(C)C)[... 0.000

#24 Cc1c[cH]2->[Ru+2]3<-[cH]4cc([O-])c(C=Nc1c(C)c2)c[cH]->34 0.000

#24 Cc1cccc(C)c1N=Cc1ccc[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[... 0.000

#25 Cc1cccc(C)c1N=Cc1ccc[cH](->[Ru+2])c1[O-] 0.000

#25 Cc1cccc(C)c1N=Cc1cc[cH]2->[Ru+2]34567(<-[cH]2c1[O-])<-[cH]1[cH]->3[c]->4(C(C)C)[... 0.000

#26 Cc1c[cH](->[Ru+2])cc(C)c1N=Cc1ccccc1[O-] 0.000

#26 Cc1cc[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)c(C)c1N... 0.000

#27 Cc1cccc(C)c1N=Cc1cc[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c... 0.000

#28 Cc1c[cH]2->[Ru+2]34567(<-[cH]2c(C)c1N=Cc1ccccc1[O-])<-[cH]1[cH]->3[c]->4(C(C)C)[... 0.000

#29 Cc1cc[cH]2->[Ru+2]345678(<-[cH]9ccc([O-])c(C=Nc1c2C)[cH]->39)<-[cH]1[cH]->4[c]->... 0.000

#30 Cc1cccc(C)c1N=Cc1c[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]... 0.000

#31 Cc1c[cH](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)cc(C)c1N... 0.000

#32 Cc1cc[cH]2->[Ru+2]345678(<-[cH]9cc([O-])c(C=Nc1c2C)c[cH]->39)<-[cH]1[cH]->4[c]->... 0.000

#33 Cc1cc[cH]2->[Ru+2]345678(<-[cH]9ccc(C=Nc1c2C)c([O-])[cH]->39)<-[cH]1[cH]->4[c]->... 0.000

#34 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cccc(C=Nc1c(C)[cH]->32)c9[O-])<-[cH]1[cH]->4[c]->... 0.000

#35 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cccc([O-])c9C=Nc1c(C)[cH]->32)<-[cH]1[cH]->4[c]->... 0.000

#36 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccc([O-])c(C=Nc1c(C)c2)[cH]->39)<-[cH]1[cH]->4[c]... 0.000

#37 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccc(C=Nc1c(C)[cH]->32)c([O-])c9)<-[cH]1[cH]->4[c]... 0.000

#38 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccc(C=Nc1c(C)c2)c([O-])[cH]->39)<-[cH]1[cH]->4[c]... 0.000

#39 Cc1c[cH]2->[Ru+2]345678(<-[cH]9cc([O-])c(C=Nc1c(C)c2)c[cH]->39)<-[cH]1[cH]->4[c]... 0.000

#40 Cc1c[cH]2->[Ru+2]345678(<-[cH]9ccc([O-])c(C=Nc1c(C)[cH]->32)c9)<-[cH]1[cH]->4[c]... 0.000

Sequential multi-lig (v2) — 268 candidates