Compare #323 — BiometalDB

{"N": 4}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 303 candidates

Pred: {"N": 2}

#2 Oc1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1 0.909

#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]345678(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3[... 0.110

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.270

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

#3 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3nc... 0.000

#4 Oc1ccc(-c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3[nH]2)cc1 0.025

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

#4 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3[n... 0.000

#5 Oc1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2]<-[n]2c3c2cccnc2c45)cc1 0.016

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

#5 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c1c1... 0.000

#6 Oc1ccc(-c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n]2c53)cc1 0.015

#6 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3[nH... 0.000

#7 Oc1ccc(-c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2])cc1 0.009

#7 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2ccc(O... 0.000

#8 Oc1ccc(-c2nc3c4ccc[n](->[Ru+2])c4c4ncccc4c3[nH]2)cc1 0.006

#8 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3nc(... 0.000

#9 [Ru+2]<-[OH]c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 0.000

#9 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c%11ncccc%11c%11[nH]c(-c%12ccc(O)cc%12)[n]... 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c3[nH]c(-c4ccc(O)cc4)nc3c3cccnc3c... 0.000

#10 CC(C)[c]12->[Ru+2]3456(<-[OH]c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)cc7)<-[... 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c3nc(-c4ccc(O)cc4)[nH]c3c3cccnc3c... 0.000

#11 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c%11ncccc%11c%11c([nH]c(-c%12ccc(O)cc%12)[... 0.000

#12 Oc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+2]<-[cH]12 0.000

#12 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(O)ccc(-c%10[nH]c%11c%12cccnc%12c%12ncccc%12c%1... 0.000

#13 Oc1ccc(-c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2]<-[cH]4c23)cc1 0.000

#13 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c%11nc(-c%12ccc(O)cc%12)[nH]c%11c%11ccc[... 0.000

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

#14 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc8c9ncccc9c9[nH]c(-c%10ccc(O)cc%10)nc9c87)<-[cH... 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6ccc(O)cc6)[nH]c5c4[cH]->23... 0.000

#15 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc8c9ncccc9c9nc(-c%10ccc(O)cc%10)[nH]c9c87)<-[cH... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c5nc(-c6ccc(O)cc6)[nH]c5c43)<-[cH... 0.000

#16 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Nc2c(c3[... 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c5[nH]c(-c6ccc(O)cc6)nc5c4[cH]->23... 0.000

#17 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Nc2c(c3n... 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3[nH]c(-c5ccc(O)cc5)nc3c3cccnc34)<-[... 0.000

#18 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c%11[nH]c(-c%12ccc(O)cc%12)nc%11c%11ccc[... 0.000

#19 Oc1ccc(-c2nc3c([nH]2)c2c4ncc[cH]2->[Ru+2]2<-[cH]5cnc4c3[cH]->25)cc1 0.000

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

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3nc(-c5ccc(O)cc5)[nH]c3c3cccnc34)<-[... 0.000

#20 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10nc(-c%11ccc(O)cc%11)[nH]c%10c... 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)ccc3O)<-[cH]1... 0.000

#21 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)ccc7O)<-[... 0.000

#22 Oc1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c5c4[nH]3 0.000

#22 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7[nH]c(-c9ccc(O)cc9)nc7c7cccnc78)<-[cH](... 0.000

#23 Oc1ccc2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH]1[cH]->62)c5c4[nH]3 0.000

#23 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10[nH]c(-c%11ccc(O)cc%11)nc%10c... 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(O)ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH]->1... 0.000

#24 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7nc(-c9ccc(O)cc9)[nH]c7c7cccnc78)<-[cH](... 0.000

#25 Oc1ccc(-c2nc3c4c[cH](->[Ru+2])cnc4c4ncccc4c3[nH]2)cc1 0.000

#25 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(O)ccc(-c%10nc%11c%12ccc[n]->3c%12c3ncccc3c%11[... 0.000

#26 Oc1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6c5c4[nH]3 0.000

#26 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(O)ccc7-c7nc8c9cccnc9c9ncccc9c8[nH]7)<-[cH]([cH]... 0.000

#27 Oc1ccc(-c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3[nH]2)cc1 0.000

#27 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3[nH]c(-c4ccc(O)... 0.000

#28 Oc1ccc2-c3nc4c5c[cH](->[Ru+2]6<-[cH]1[cH]->62)cnc5c1ncccc1c4[nH]3 0.000

#28 CC(C)[c]12->[Ru+2]34567(<-[cH]8c(O)ccc(-c9nc%10c%11cccnc%11c%11ncccc%11c%10[nH]9... 0.000

#29 Oc1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1c2)<-[cH]5c34 0.000

#29 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3nc(-c4ccc(O)cc4... 0.000

#30 Oc1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c34 0.000

#30 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9nc(-c%11ccc(O)cc%11)[nH]c9c9c%10nc[... 0.000

#31 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11[nH]c(-c%12ccc(O)[cH]->3[... 0.000

#32 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11ccc(O)cc%11)nc9c9c%10nc[... 0.000

#33 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11nc(-c%12ccc(O)[cH]->3[cH]... 0.000

#34 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11c%12cccnc%12c%12nc[cH]->3[cH]->4c%1... 0.000

#35 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11c([nH]%10)c%10cccnc%10c%10nc[cH]->3... 0.000

#36 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(O)ccc9-c9nc%10c%11cccnc%11c%11nc[cH]->3[cH]->... 0.000

#37 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(O)ccc9-c9nc%10c([nH]9)c9cccnc9c9nc[cH]->3[cH]... 0.000

#38 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11ccc(O)[cH]->3[cH]->4%11)... 0.000

#39 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9nc(-c%11ccc(O)[cH]->3[cH]->4%11)[nH... 0.000

Sequential multi-lig (v2) — 303 candidates

Pred: {"N": 1}