Compare #812 — BiometalDB

{"O": 2, "N": 2}

Ground Truth

0.200

Single-lig

0.000

Sequential

-0.200

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"O": 1}

#2 CC(C)c1cc(S(=O)(=O)[O][Ru+])cc(C(C)C)c1/N=C/c1ccccn1 0.406

#3 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cccc[n]1->[Ru+2] 0.374

#4 CC(C)c1cc(S2(=O)[O][Ru+]<-[O]=2)cc(C(C)C)c1/N=C/c1ccccn1 0.144

#5 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1=Cc2cccc[n]2->[Ru+2]<-1<-[OH]CCCc1ccccc1 0.036

#6 CC(C)c1cc(S(=O)(=O)[O-]->[Ru+2])cc(C(C)C)c1/N=C/c1ccccn1 0.007

#7 OCCCC1=C[CH]2[Ru+2][CH]2C=C1 0.007

#8 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cccc[n]1->[Ru+2]12345<-[cH]6[cH]->1[cH... 0.006

#9 OCCCc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.001

#10 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cccc[n]1->[Ru+2]1<-[cH]2cccc(CCCO)[cH]... 0.001

#11 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cccc[n]1->[Ru+2]1<-[cH]2ccc(CCCO)c[cH]... 0.000

#12 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#13 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ncc[cH]2->[Ru+2]<-[cH]12 0.000

#14 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH]2->[Ru+2]<-[cH]2cn1 0.000

#15 OCCCc1ccc[cH](->[Ru+2])c1 0.000

#16 OCCCc1cccc[cH]1->[Ru+2] 0.000

#17 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH]2->[Ru+2](<-[cH]3ccccc3CCCO)<-[cH... 0.000

#18 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Ru+2]3<-[cH]4ccnc(/C=N/c1c2C(C)C)[cH]->34 0.000

#19 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nccc[cH]1->[Ru+2]1<-[cH]2cccc(CCCO)[cH... 0.000

#20 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cc[cH](->[Ru+2]2<-[cH]3cccc(CCCO)[cH]-... 0.000

#21 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ncc[cH]2->[Ru+2](<-[cH]3cccc(CCCO)c3)<... 0.000

#22 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH]2->[Ru+2](<-[cH]3cccc(CCCO)c3)<-[... 0.000

#23 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nccc[cH]1->[Ru+2]1<-[cH]2ccc(CCCO)c[cH... 0.000

#24 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1cc[cH](->[Ru+2]2<-[cH]3ccc(CCCO)c[cH]-... 0.000

#25 CC(C)c1cc(S(=O)(=O)[O-])[cH](->[Ru+2])c(C(C)C)c1/N=C/c1ccccn1 0.000

#26 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH](->[Ru+2]2<-[cH]3cccc(CCCO)[cH]->... 0.000

#27 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH](->[Ru+2])ccn1 0.000

#28 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1c[cH](->[Ru+2]2<-[cH]3ccc(CCCO)c[cH]->... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 4}