Compare #379 — BiometalDB

{"N": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 189 candidates

Pred: {"N": 1}

#2 CNC(=O)c1cccc([NH2]->[Ru+2])c1 0.678

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.384

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

#5 CNC(=O)c1cc(N)[cH]2->[Ru+2]<-[cH]2c1 0.014

#6 CNC(=O)c1cc(N)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.001

#7 CNC(=O)c1cc(N)c[cH]2->[Ru+2]<-[cH]12 0.000

#8 CNC(=O)c1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(N)c1 0.000

#9 C[NH](->[Ru+2])C(=O)c1cccc(N)c1 0.000

#10 CNC(=O)c1cccc(N)[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#11 CNC(=O)c1cc(N)[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1 0.000

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

#13 CNC(=O)c1cc(N)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1 0.000

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

#15 CNC(=O)c1cc[cH](->[Ru+2])c(N)c1 0.000

#16 CNC(=O)c1cc(N)c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#17 CNC(=O)c1cc(N)c[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#18 CNC(=O)c1cc(N)c[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#19 CNC(=O)c1cc(N)c[cH](->[Ru+2])c1 0.000

#20 CNC(=O)c1cc(N)cc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#21 CNC(=O)c1cccc(N)[cH]1->[Ru+2] 0.000

#22 CNC(=O)c1cc(N)cc[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 189 candidates

Pred: {"N": 2}