Compare #190 — BiometalDB

{"N": 3}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 285 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3c(-c2c1)[nH]c1ccccc13 0.999

#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 0.078

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

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

#4 C1=C[CH]2[Ru+2][CH]2c2[nH]c(-c3ccccn3)nc21 0.000

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

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

#5 c1cc[n]2->[Ru+2]3<-[cH]4ccc5nc(-c2c1)[nH]c5[cH]->34 0.000

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

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

#6 c1cc[n]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c2c1)nc5[cH]->34 0.000

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

#7 c1ccc(-c2nc3cc[cH]4->[Ru+2]<-[cH]4c3[nH]2)nc1 0.000

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

#8 c1ccc2[nH]c(-c3c[cH]4->[Ru+2]<-[cH]4cn3)nc2c1 0.000

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

#9 c1ccc(-c2nc3c([nH]2)[cH]2->[Ru+2]45<-[cH]3[cH]->4[cH]->52)nc1 0.000

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

#10 c1ccc2[nH]c(-c3nc[cH]4->[Ru+]5<-[cH]3[cH]->54)nc2c1 0.000

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

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4[nH]c(-c5ccccn5)nc43)<-[cH]12 0.000

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

#12 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4[nH]c(-c5ccccn5)nc4[cH]->23)c1 0.000

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

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

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

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc(-c5ccccn5)[nH]c4c3)<-[cH]12 0.000

#14 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2[nH]c... 0.000

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

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

#16 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3[nH]c(-c4ccccn4)nc3[cH]->12 0.000

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

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(-c4nc5ccccc5[nH]4)[cH]->23)c1 0.000

#17 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccnc7-c7nc8ccccc8[nH]7)<-[cH]([cH]->31)[c]->4(C)[... 0.000

#18 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3nc(-c4ccccn4)[nH]c3[cH]->12 0.000

#18 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8[nH]c(-c9ccccn9)nc87)<-[cH]([cH]->31)[c]->4(C... 0.000

#19 c1cc2[nH]c3-c4c[cH]5->[Ru+2](<-[cH](c1)c2n3)<-[cH]5cn4 0.000

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

#20 c1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1nc2)nc5[cH]->34 0.000

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

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(-c4nc5ccccc5[nH]4)c3)<-[cH]12 0.000

#21 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccnc(-c9nc%10ccccc%10[nH]9)[cH]->38)<-[cH]([cH]->... 0.000

#22 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c5nc1c(c2)[nH]5)c[cH]->34 0.000

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

#23 c1cc2nc3-c4c[cH]5->[Ru+2](<-[cH](c1)c2[nH]3)<-[cH]5cn4 0.000

#23 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9[nH]c(-c%10ccccn%10)nc9[cH]->38)<-[cH]([cH]->... 0.000

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

#24 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(-c8nc9ccccc9[nH]8)nc7)<-[cH]([cH]->31)[c]->4(C... 0.000

#25 c1c[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c(n1)[cH]->32)[nH]c5c4 0.000

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

#26 c1c[cH]2->[Ru+2]3<-[cH]4cc5nc(-c1nc2)[nH]c5c[cH]->34 0.000

#26 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8[nH]c(-c9ccccn9)nc8c7)<-[cH]([cH]->31)[c]->4(C... 0.000

#27 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c5nc(c2)c1[nH]5)c[cH]->34 0.000

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

#28 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc(-c9nc%10ccccc%10[nH]9)c[cH]->38)<-[cH]([cH]->... 0.000

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

#30 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc(-c8nc9ccccc9[nH]8)c7)<-[cH]([cH]->31)[c]->4(C... 0.000

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Sequential multi-lig (v2) — 285 candidates