Compare #321 — BiometalDB

{"N": 4}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 311 candidates

Pred: {"N": 2}

#2 c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1 0.892

#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 c1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->62)cc1 0.226

#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 [Ru+2]<-[n]1cccc2c3[nH]c(-c4ccccc4)nc3c3cccnc3c21 0.029

#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 c1ccc(-c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n]2c53)cc1 0.021

#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 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c3[nH]c(-c4ccccc4)nc3c3cccnc3c21 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(-c2ccccc2)[nH]c2c3cccnc3c3ncccc3c21 0.000

#7 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2ccccc... 0.000

#8 c1ccc(-c2[nH]c3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->62)cc1 0.000

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

#9 c1cnc2c(c1)c1nc3-c4cc[cH]5->[Ru+2](<-[cH]5c4)<-[n]4cccc(c1[nH]3)c24 0.000

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

#10 c1cnc2c(c1)c1[nH]c3-c4cc[cH]5->[Ru+2](<-[cH]5c4)<-[n]3c1c1cccnc12 0.000

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

#11 c1cnc2c(c1)c1nc(-c3cc[cH]4->[Ru+2]<-[cH]4c3)[nH]c1c1cccnc12 0.000

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

#12 C1=C[CH]2[Ru+2][CH]2C(c2nc3c4cccnc4c4ncccc4c3[nH]2)=C1 0.000

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

#13 C1=C[CH]2[Ru+2][CH]2C=C1c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

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

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)<-[cH]12 0.000

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

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c5[nH]c(-c6ccccc6)nc5c43)<-[cH]12 0.000

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

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3nc(-c5ccccc5)[nH]c3c3cccnc34)<-[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]3cccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH]->23)c1 0.000

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

#18 c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c2c1)[nH]c6c5[cH]->34 0.000

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

#19 c1cnc2c(c1)c1nc3-c4cc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1[nH]3)<-[cH]5c4 0.000

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

#20 C1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

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

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c[cH]->12 0.000

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

#22 c1cnc2c(c1)c1nc3-c4ccc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1[nH]3)<-[cH]45 0.000

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

#23 [Ru+2]<-[cH]1cnc2c(c1)c1[nH]c(-c3ccccc3)nc1c1cccnc12 0.000

#23 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)cc7)<-[c... 0.000

#24 c1cnc2c(c1)c1[nH]c3-c4ccc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1n3)<-[cH]45 0.000

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

#25 c1cnc2c(c1)c1[nH]c3-c4cc[cH]5->[Ru+2](<-[cH]6cnc2c(c6)c1n3)<-[cH]5c4 0.000

#25 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10nc(-c%11ccccc%11)[nH]c%10c9[c... 0.000

#26 [Ru+2]<-[cH]1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 0.000

#26 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7[nH]c(-c9ccccc9)nc7c7cccnc78)<-[cH]([cH... 0.000

#27 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc(-c4ccccc4)[nH]c3c21 0.000

#27 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccccc7-c7nc8c9cccnc9c9ncccc9c8[nH]7)<-[cH]([cH]->3... 0.000

#28 c1cnc2c(c1)c1nc3-c4ccc[cH]5->[Ru+2](<-[cH]6cnc2c(c6)c1[nH]3)<-[cH]45 0.000

#28 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10[nH]c(-c%11ccccc%11)nc%10c9[c... 0.000

#29 [Ru+2]<-[cH]1ccnc2c3ncccc3c3[nH]c(-c4ccccc4)nc3c21 0.000

#29 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7nc(-c9ccccc9)[nH]c7c7cccnc78)<-[cH]([cH... 0.000

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

#31 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)c7)<-[c... 0.000

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

#33 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC=C(c2n... 0.000

#34 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3[nH]c(-c4ccccc4... 0.000

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

#36 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3nc(-c4ccccc4)[n... 0.000

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

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

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

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

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

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

#43 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccccc9-c9nc%10c%11cccnc%11c%11nc[cH]->3[cH]->4c%... 0.000

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

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

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

#47 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccccc9-c9nc%10c([nH]9)c9cccnc9c9nc[cH]->3[cH]->4... 0.000

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

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

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

#51 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10cc(-c%11nc%12c%13cccnc%13c%13ncccc%13c%12[nH]... 0.000

#52 CC(C)[c]12->[Ru+2]3456789%10%11(<-[cH]%12[cH]->3[cH]->4[c]->5(-c3nc4c5cccnc5c5nc... 0.000

#53 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11cc[cH]->3[cH]->4c%11)nc9... 0.000

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

#55 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11ccc[cH]->3[cH]->4%11)nc9... 0.000

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

Sequential multi-lig (v2) — 311 candidates

Pred: {"N": 3}