Compare #191 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 312 candidates

Pred: {"N": 2}

#2 Cn1c2-c3cccc[n]3->[Ru+2]<-[n]2c2ccccc21 0.998

#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]1ccccc1-c1... 0.170

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.079

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

#3 CC(C)[c]12->[Ru+]345678(<-[cH]9cnc(-c%10nc%11ccccc%11n%10C)[cH]->3[cH]->49)<-[cH... 0.010

#4 Cn1c2-c3cccc[n]3->[Ru+2]3<-[cH]4ccc(n2)c1[cH]->34 0.000

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

#4 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(-c%10n(C)c%11ccccc%11[n]->3%10)[cH]->49)<-[... 0.000

#5 Cn1c(-c2ccccn2)[n]2->[Ru+2]3<-[cH]4ccc2c1[cH]->34 0.000

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

#5 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2ccccn... 0.000

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1-c1nc2ccccc2n1C 0.000

#6 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc(-c%10n(C)c%11ccccc%11[n]->3%10)c[cH]->49)<-[... 0.000

#7 Cn1c(-c2ccccn2)nc2c1cc[cH]1->[Ru+2]<-[cH]21 0.000

#7 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c([cH]->39)n(C)c(-c3ccccn3)[n]->4%10)<-[cH... 0.000

#8 Cn1c(-c2ccccn2)[n]2->[Ru+2]3<-[cH]4cc1c2c[cH]->34 0.000

#8 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10c(nc(-c%11ccccn%11)n%10C)[cH]->3[cH]->49)<-[... 0.000

#9 Cn1c(-c2ccccn2)nc2c[cH]3->[Ru+]4<-[cH](c21)[cH]->43 0.000

#9 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10nc(-c%11ccccn%11)n(C)c%10[cH]->3[cH]->49)<-[... 0.000

#10 Cn1c(C2=C[CH]3[Ru+2][CH]3C=N2)nc2ccccc21 0.000

#10 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10c(c[cH]->39)[n]->4c(-c3ccccn3)n%10C)<-[cH](... 0.000

#11 Cn1c(-c2ccccn2)nc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#11 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1c2nc(-c3... 0.000

#12 Cn1c(-c2ccccn2)nc2c1[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#12 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1ccccc1-c1n... 0.000

#13 Cn1c(-c2ccccn2)nc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#13 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8nc(-c9ccccn9)n(C)c87)<-[cH]([cH]->31)[c]->4(C... 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4nc(-c5ccccn5)n(C)c4[cH]->23)c1 0.000

#14 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2nc(-c... 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(-c4nc5ccccc5n4C)c[cH]->23)c1 0.000

#15 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2c(nc(... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)nc(-c3ccccn3)n4C)<-[cH]12 0.000

#16 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11cccc[n]->3%11)n(C)c%10[cH]->49)<-[... 0.000

#17 Cn1c(-c2ccccn2)nc2ccc[cH](->[Ru+2])c21 0.000

#17 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccnc7-c7nc8ccccc8n7C)<-[cH]([cH]->31)[c]->4(C)[cH... 0.000

#18 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c(nc(-c4ccccn4)n3C)[cH]->12 0.000

#18 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(nc(-c%11cccc[n]->3%11)n%10C)[cH]->49)<-[... 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(-c4nc5ccccc5n4C)nc3)<-[cH]12 0.000

#19 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccnc(-c9nc%10ccccc%10n9C)[cH]->38)<-[cH]([cH]->41... 0.000

#20 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4nc(-c5ccccn5)n(C)c4c[cH]->23)c1 0.000

#20 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11ncc[cH]->3[cH]->4%11)n(C)c%109)<-... 0.000

#21 Cn1c2-c3c[cH]4->[Ru+2](<-[cH]5cccc1c5n2)<-[cH]4cn3 0.000

#21 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8c7nc(-c7ccccn7)n8C)<-[cH]([cH]->31)[c]->4(C)[... 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(-c3nc4ccccc4n3C)c[cH]->12 0.000

#22 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9nc(-c%10ccccn%10)n(C)c9[cH]->38)<-[cH]([cH]->... 0.000

#23 Cn1c2-c3ncc[cH]4->[Ru+2](<-[cH]5ccc(n2)c1c5)<-[cH]34 0.000

#23 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11nc(-c%12ccccn%12)n(C)c%11[cH]->3[cH]->4[c... 0.000

#24 Cn1c2-c3c[cH]4->[Ru+2](<-[cH]5ccc(n2)c1c5)<-[cH]4cn3 0.000

#24 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9c(nc(-c%10ccccn%10)n9C)[cH]->38)<-[cH]([cH]->... 0.000

#25 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3nc(-c4ccccn4)n(C)c3c[cH]->12 0.000

#25 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8c(c7)nc(-c7ccccn7)n8C)<-[cH]([cH]->31)[c]->4(C... 0.000

#26 Cn1c2-c3nccc[cH]3->[Ru+2]3<-[cH]4cc(n2)c1c[cH]->34 0.000

#26 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccnc9-c9nc%10cc[cH]->3[cH]->4c%10n9C)<-[cH]([cH... 0.000

#27 Cn1c2-c3ncc[cH]4->[Ru+2](<-[cH]5ccc1c(c5)n2)<-[cH]34 0.000

#27 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10nc(-c%11cccc[n]->3%11)n(C)c%10c[cH]->49)<-[... 0.000

#28 Cn1c2-c3cc[cH](->[Ru+2]4<-[cH]5cc(n2)c1c[cH]->45)cn3 0.000

#28 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8nc(-c9ccccn9)n(C)c8c7)<-[cH]([cH]->31)[c]->4(C... 0.000

#29 Cn1c(-c2ccccn2)nc2c[cH](->[Ru+2])ccc21 0.000

#29 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(-c8nc9ccccc9n8C)nc7)<-[cH]([cH]->31)[c]->4(C)[... 0.000

#30 Cn1c2-c3c[cH](->[Ru+2]4<-[cH]5cc(n2)c1c[cH]->45)ccn3 0.000

#30 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc(-c8nc9ccccc9n8C)c7)<-[cH]([cH]->31)[c]->4(C)[... 0.000

#31 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc(-c9nc%10ccccc%10n9C)c[cH]->38)<-[cH]([cH]->41... 0.000

#32 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccnc9-c9nc%10c(cc[cH]->3[cH]->4%10)n9C)<-[cH]([... 0.000

#33 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c9nc(-c9ncc[cH]->3[cH]->49)n%10C)<-[cH]([... 0.000

#34 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=NC(c2nc3... 0.000

#35 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9nc(-c%10ccccn%10)n(C)c9c[cH]->38)<-[cH]([cH]->... 0.000

#36 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11c[cH]->3[cH]->4cn%11)n(C)c%109)<-... 0.000

#37 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(c9)nc(-c9ncc[cH]->3[cH]->49)n%10C)<-[cH]... 0.000

#38 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c9nc(-c9c[cH]->3[cH]->4cn9)n%10C)<-[cH]([... 0.000

#39 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(-c%10nc%11cc[cH]->3[cH]->4c%11n%10C)nc9)<-[c... 0.000

#40 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccnc9-c9nc%10c[cH]->3[cH]->4cc%10n9C)<-[cH]([cH... 0.000

#41 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(-c%10nc%11cc[cH]->3[cH]->4c%11n%10C)c9)<-[c... 0.000

#42 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(-c%10nc%11c(cc[cH]->3[cH]->4%11)n%10C)nc9)<-... 0.000

#43 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11ncc[cH]->3[cH]->4%11)n(C)c%10c9)<-... 0.000

#44 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(-c%10nc%11c(cc[cH]->3[cH]->4%11)n%10C)c9)<-... 0.000

#45 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(c9)nc(-c9c[cH]->3[cH]->4cn9)n%10C)<-[cH]... 0.000

#46 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc(-c%10nc%11c[cH]->3[cH]->4cc%11n%10C)nc9)<-[c... 0.000

#47 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11c[cH]->3[cH]->4cn%11)n(C)c%10c9)<-... 0.000

#48 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(-c%10nc%11c[cH]->3[cH]->4cc%11n%10C)c9)<-[c... 0.000

Sequential multi-lig (v2) — 312 candidates