Compare #632 — BiometalDB

{"N": 4}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 189 candidates

Pred: {"N": 2}

#2 Cc1cc[n]2->[Ru+2]<-[n]3ccc(CN=[N+]=[N-])cc3-c2c1 0.994

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.331

#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.254

#5 Cc1ccnc(-c2cc(CN=[N+]=[N][Ru+])ccn2)c1 0.108

#6 Cc1ccnc(-c2cc3CN=[N+]=[N][Ru+]<-[n]2cc3)c1 0.008

#7 Cc1cc[n]2->[Ru+][N]=[N+]=NCc3ccnc(-c2c1)c3 0.007

#8 Cc1ccnc(-c2cc(C[N](->[Ru+2])=[N+]=[N-])ccn2)c1 0.004

#9 Cc1ccnc(-c2cc(CN=[N+]=[N-])cc[n]2->[Ru+2])c1 0.003

#10 Cc1cc[n](->[Ru+2])c(-c2cc(CN=[N+]=[N-])ccn2)c1 0.003

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

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

#13 Cc1ccnc(-c2cc(CN=[N+]=[N-])cc[n]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#14 Cc1cc[n](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(-c2cc(CN=[N+]=[N-])ccn2)c1 0.000

#15 Cc1ccnc(-c2cc(CN=[N+]=[N-])[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cn2)c1 0.000

#16 Cc1cc(-c2cc(CN=[N+]=[N-])ccn2)nc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#17 Cc1ccnc(-c2nccc(CN=[N+]=[N-])[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#18 Cc1ccnc(-c2cc(CN=[N+]=[N-])[cH](->[Ru+2])cn2)c1 0.000

#19 Cc1ccnc(-c2cc(CN=[N+]=[N-])ccn2)[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#20 Cc1cc(-c2cc(CN=[N+]=[N-])ccn2)nc[cH]1->[Ru+2] 0.000

#21 Cc1ccnc(-c2nccc(CN=[N+]=[N-])[cH]2->[Ru+2])c1 0.000

#22 Cc1ccnc(-c2cc(CN=[N+]=[N-])ccn2)[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 189 candidates

Pred: {"N": 1}