Compare #192 — BiometalDB

{"N": 3}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 223 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3cc[nH]c3-c2c1 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 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.333

#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]cc[n]->3%10)[cH]->49)<-[cH]([cH]->... 0.000

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.084

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

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

#5 [Ru+2]<-[n]1ccccc1-c1ncc[nH]1 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]1cc[nH]c1-c... 0.000

#6 c1c[cH]2->[Ru+2]3<-[cH]2c(-c2[nH]cc[n]->32)n1 0.000

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

#7 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1-c1ncc[nH]1 0.000

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

#8 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cc[nH]c1-c1ccccn1 0.000

#8 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccnc7-c7ncc[nH]7)<-[cH]([cH]->31)[c]->4(C)[cH]->5... 0.000

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

#9 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccnc(-c9ncc[nH]9)[cH]->38)<-[cH]([cH]->41)[c]->5(... 0.000

#10 c1c[n]2->[Ru+2]3<-[cH]4cnc(-c2[nH]1)c[cH]->34 0.000

#10 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(-c8ncc[nH]8)nc7)<-[cH]([cH]->31)[c]->4(C)[cH]-... 0.000

#11 c1c[nH]c(-c2c[cH]3->[Ru+2]<-[cH]3cn2)n1 0.000

#11 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc(-c9ncc[nH]9)c[cH]->38)<-[cH]([cH]->41)[c]->5(... 0.000

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

#12 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc(-c8ncc[nH]8)c7)<-[cH]([cH]->31)[c]->4(C)[cH]-... 0.000

#13 C1=NC(c2ncc[nH]2)=C[CH]2[Ru+2][CH]12 0.000

#13 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=NC(c2ncc... 0.000

#14 c1c[nH]c(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)n1 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(-c4ncc[nH]4)nc3)<-[cH]12 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(-c4ncc[nH]4)c[cH]->23)c1 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(-c4ncc[nH]4)[cH]->23)c1 0.000

#18 [Ru+2]<-[cH]1ccc(-c2ncc[nH]2)nc1 0.000

#19 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(-c3ncc[nH]3)c[cH]->12 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccnc3-c3ncc[nH]3)<-[cH]12 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(-c4ncc[nH]4)c3)<-[cH]12 0.000

#22 [Ru+2]<-[cH]1cccnc1-c1ncc[nH]1 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccnc(-c3ncc[nH]3)[cH]->12 0.000

#24 [Ru+2]<-[cH]1ccnc(-c2ncc[nH]2)c1 0.000

Sequential multi-lig (v2) — 223 candidates