Compare #4844 — BiometalDB

{"N": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: C:6(eta)

#2 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3nc[cH]4->[Ru+]5<-[cH]3[cH]->54)nn2)[C... 0.777

#3 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3cccc[n]3->[Ru+2]3<-[cH]4c(C)ccc(C(C)C... 0.578

#4 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc3-c4cccc[n]4->[Ru+2]<-[n]3n2)[C@@H](OC(C)... 0.199

#5 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3c[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[... 0.112

#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.034

#7 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3ccccn3)[n](->[Ru+2])n2)[C@@H](OC(C)=O... 0.000

#8 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3ncc[cH]4->[Ru+2]<-[cH]34)nn2)[C@@H](O... 0.000

#9 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(C3=C[CH]4[Ru+2][CH]4C=N3)nn2)[C@@H](OC(C... 0.000

#10 CC(=O)OC[C@H]1O[C@@H]2OC(C)=[O]->[Ru+2]<-[O]=C(C)O[C@@H]([C@H]1F)[C@H]2n1cc(-c2c... 0.000

#11 CC(=O)O[C@H]1[C@@H](F)[C@H]2COC(C)=[O]->[Ru+2]<-[O]=C(C)O[C@@H](O2)[C@@H]1n1cc(-... 0.000

#12 CC(=O)OC[C@H]1O[C@H](OC(C)=[O]->[Ru+2])[C@H](n2cc(-c3ccccn3)nn2)[C@@H](OC(C)=O)[... 0.000

#13 CC(=O)OC[C@@H]1[C@H](F)[C@H](OC(C)=O)[C@@H](n2cc(-c3ccccn3)nn2)[C@H]2OC(C)=[O]->... 0.000

#14 CC(=O)OC[C@@H]1[C@H](F)[C@@H]2OC(C)=[O]->[Ru+2]<-[O]1[C@H](OC(C)=O)[C@@H]2n1cc(-... 0.000

#15 CC(=O)O[C@H]1O[C@@H]2COC(C)=[O]->[Ru+2]<-[O]=C(C)O[C@@H]([C@H]2F)[C@H]1n1cc(-c2c... 0.000

#16 CC(=O)O[C@H]1[C@@H](F)[C@H]2COC(C)=[O]->[Ru+2]<-[O]2[C@H](OC(C)=O)[C@@H]1n1cc(-c... 0.000

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

#18 CC(=O)O[C@H]1O[C@@H]2C[O](->[Ru+2]<-[O]=C(C)O[C@@H]([C@H]2F)[C@H]1n1cc(-c2ccccn2... 0.000

#19 CC(=O)O[C@H]1[C@@H](F)[C@H]2C[O](->[Ru+2]<-[O]=C(C)O[C@@H](O2)[C@@H]1n1cc(-c2ccc... 0.000

#20 CC(=O)OC[C@H]1O[C@H]([O](->[Ru+2])C(C)=O)[C@H](n2cc(-c3ccccn3)nn2)[C@@H](OC(C)=O... 0.000

#21 CC(=O)OC[C@H]1O[C@@H]2[O](->[Ru+2]<-[O]=C(C)O[C@@H]([C@H]1F)[C@H]2n1cc(-c2ccccn2... 0.000

#22 CC(=O)OC[C@H]1O[C@@H]2OC(C)=[O]->[Ru+2]<-[O](C(C)=O)[C@@H]([C@H]1F)[C@H]2n1cc(-c... 0.000

#23 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3cc[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)... 0.000

#24 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3cc[cH](->[Ru+2])cn3)nn2)[C@@H](OC(C)=... 0.000

#25 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3ncc[cH]4->[Ru+2](<-[cH]5cc(C)ccc5C(C)... 0.000

#26 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3nccc[cH]3->[Ru+2]3<-[cH]4c(C)ccc(C(C)... 0.000

#27 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3nccc[cH]3->[Ru+2])nn2)[C@@H](OC(C)=O)... 0.000

#28 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3c[cH]4->[Ru+2](<-[cH]5cc(C(C)C)ccc5C)... 0.000

#29 CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3c[cH]4->[Ru+2](<-[cH]5cc(C)ccc5C(C)C)... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 1}