Compare #325 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 266 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.290

#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[... 0.140

#3 Fc1ccc(-c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n]2c53)cc1 0.018

#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 Fc1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2]<-[n]2c3c2cccnc2c45)cc1 0.018

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

#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 Fc1ccc(-c2nc3c([nH]2)c2ccc[n]4->[Ru+2]5<-[cH]6cnc(c3[cH]->56)c24)cc1 0.000

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

#7 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(-c2ccc(F)cc2)[nH]c2c3cccnc3c3ncccc3c... 0.000

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

#8 Fc1ccc(-c2nc3c4c(c5ncccc5c3[nH]2)N=C[CH]2[Ru+2][CH]42)cc1 0.000

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

#9 Fc1ccc(-c2[nH]c3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->62)cc1 0.000

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

#10 Fc1ccc(-c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2]<-[cH]4c23)cc1 0.000

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

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

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

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

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

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

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

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c4nc(-c5ccc(F)cc5)[nH]c4c3[cH]->1... 0.000

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

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c5[nH]c(-c6ccc(F)cc6)nc5c43)<-[cH... 0.000

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

#16 Fc1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c5c4[nH]3 0.000

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

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(F)ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH]->23... 0.000

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

#18 Fc1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6c5c4[nH]3 0.000

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

#19 Fc1ccc2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH]1[cH]->62)c5c4[nH]3 0.000

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

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

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

#21 Fc1ccc2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH]1[cH]->52)c34 0.000

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

#22 Fc1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1c2)<-[cH]5c34 0.000

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

#23 Fc1ccc2-c3nc4c5c[cH](->[Ru+2]6<-[cH]1[cH]->62)cnc5c1ncccc1c4[nH]3 0.000

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

#24 Fc1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c34 0.000

#24 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)ccc7F)<-[... 0.000

#25 Fc1ccc(-c2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3[nH]2)cc1 0.000

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

#26 Fc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH](->[Ru+2])c1 0.000

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

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

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

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

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

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

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

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

#34 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(F)ccc9-c9nc%10c%11cccnc%11c%11nc[cH]->3[cH]->... 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(F)ccc9-c9nc%10c([nH]9)c9cccnc9c9nc[cH]->3[cH]... 0.000

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

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

Sequential multi-lig (v2) — 266 candidates

Pred: {"N": 2}