Compare #257 — BiometalDB

{"N": 6, "O": 1}

Ground Truth

0.154

Single-lig

0.000

Sequential

-0.154

Δ Sequential

Single-ligand (v1) — 274 candidates

Pred: {"O": 2}

#2 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc(C(=O... 0.000

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

#3 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc(C(=O... 0.000

#3 Cc1ccc(C(C)C)[cH](->[Ru+3])c1 0.000

#4 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc(C(=O... 0.000

#4 Cc1ccc(C(C)C)c[cH]1->[Ru+3] 0.000

#5 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1cc[n]2->[Ru+3]<... 0.000

#5 CC(C)[c]12->[Ru+3]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.000

#6 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc3C... 0.000

#7 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc(C... 0.000

#8 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc(C(=O... 0.000

#9 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc(C... 0.000

#10 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C1OCCOC(=O)c2ccnc(-c3cc(C(=O... 0.000

#11 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC1=[O]->[Ru+3]<-[O]... 0.000

#12 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O]1CCOC(=O)c2ccnc(-c3cc(C... 0.000

#13 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1cc[n]2->[Ru+... 0.000

#14 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCC[O]1->[Ru+3]<-[O]=C(OCC... 0.000

#15 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccc[cH](->[Ru+3])c3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c... 0.000

#16 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccc[cH]4->[Ru+3]<-[cH]34)C(=O)N2[C@H]1C(=O)OCCOC... 0.000

#17 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2nccc... 0.000

#18 CC1(C)S[C@@H]2[C@@H]3N=C([O-])Cc4ccc[cH]5->[Ru+3](<-[cH]6ccccc6CC(O)=N[C@@H]6C(=... 0.000

#19 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc3C... 0.000

#20 CC1(C)S[C@@H]2[C@@H]3N=C([O-])Cc4cc[cH]5->[Ru+3](<-[cH]6c(C(=O)OCCOC(=O)[C@@H]1N... 0.000

#21 CC1(C)S[C@@H]2[C@@H]3N=C([O-])Cc4cc[cH]5->[Ru+3](<-[cH]6ccccc6CC(O)=N[C@@H]6C(=O... 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+3](<-[cH]3cnc(-c4cc(C(=O)OCCOC(=O)[C@@H]5N6C(=O)[C@@H](N... 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+3](<-[cH]3c(C(=O)OCCOC(=O)[C@@H]4N5C(=O)[C@@H](N=C([O-])... 0.000

#24 Cc1ccc(C(C)C)[cH]2->[Ru+3](<-[cH]3ccccc3CC(O)=N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@... 0.000

#25 Cc1ccc(C(C)C)[cH]2->[Ru+3](<-[cH]3ccc(CC(O)=N[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]... 0.000

#26 CC1(C)S[C@@H]2[C@@H]3N=C([O-])Cc4cc[cH](->[Ru+3]5<-[cH]6ccc(CC(O)=N[C@@H]7C(=O)N... 0.000

#27 CC1(C)S[C@@H]2[C@@H]3N=C([O-])CC4=C[CH]5[CH](C=C4)[Ru+3]54[CH]5C=CC(=C[CH]54)CC(... 0.000

#28 CC1(C)S[C@@H]2[C@H](N=C([O-])C[c]34->[Ru+3]5678<-[cH]([cH]->5[cH]->63)[cH]->7[cH... 0.000

#29 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc(C... 0.000

#30 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1ccnc(-c2cc3C... 0.000

#31 CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCCOC(=O)c1cc[n]2->[Ru+... 0.000

Sequential multi-lig (v2) — 274 candidates

Pred: {"O": 4}