Compare #4845 — BiometalDB

{"N": 1}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc2-c3cccc[n]3->[Ru+2]<-[n]2n1 0.796

#3 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2cccc[n]2->[Ru+2])nn1 0.200

#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.155

#5 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2cc[cH](->[Ru+2]3<-[cH]4c... 0.086

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.043

#7 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2ccccn2)[n](->[Ru+2])n1 0.000

#8 CC1OC2O[C@H](CF)[C@@H](F)[C@H](OC(C)=[O]->[Ru+2]<-[O]=1)[C@H]2n1cc(-c2ccccn2)nn1 0.000

#9 CC(=O)O[C@H]1[C@H](F)[C@@H](CF)OC(OC(C)=[O]->[Ru+2])[C@@H]1n1cc(-c2ccccn2)nn1 0.000

#10 CC(=O)OC1[C@H](n2cc(-c3ccccn3)nn2)[C@H]2OC(C)=[O]->[Ru+2]<-[O]1[C@H](CF)[C@H]2F 0.000

#11 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=[O]->[Ru+2])[C@H]1n1cc(-c2ccccn2)nn1 0.000

#12 CC(=O)O[C@H]1[C@H](F)[C@@H](CF)[O]2->[Ru+2]<-[O]=C(C)OC2[C@@H]1n1cc(-c2ccccn2)nn... 0.000

#13 CC(=O)[O]1->[Ru+2]<-[O]=C(C)OC2O[C@H](CF)[C@@H](F)[C@H]1[C@H]2n1cc(-c2ccccn2)nn1 0.000

#14 CC(=O)OC1[C@H](n2cc(-c3ccccn3)nn2)[C@@H](OC(C)=O)[C@H](F)[C@@H](CF)[O]1->[Ru+2] 0.000

#15 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2c[cH]3->[Ru+2]<-[cH]3cn2... 0.000

#16 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H]([O](->[Ru+2])C(C)=O)[C@H]1n1cc(-c2ccccn2)nn1 0.000

#17 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2cccc[n]2->[Ru+2]2<-[cH]3... 0.000

#18 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2nc[cH]3->[Ru+]4<-[cH]2[c... 0.000

#19 CC(=O)O[C@H]1[C@H](F)[C@@H](CF)OC([O](->[Ru+2])C(C)=O)[C@@H]1n1cc(-c2ccccn2)nn1 0.000

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

#21 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2c[cH]3->[Ru+2](<-[cH]4cc... 0.000

#22 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2ncc[cH]3->[Ru+2](<-[cH]4... 0.000

#23 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2c[cH](->[Ru+2]3<-[cH]4c(... 0.000

#24 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2c[cH]3->[Ru+2](<-[cH]4cc... 0.000

#25 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2nccc[cH]2->[Ru+2]2<-[cH]... 0.000

#26 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2cc[cH](->[Ru+2])cn2)nn1 0.000

#27 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2ncc[cH]3->[Ru+2](<-[cH]4... 0.000

#28 CC(=O)OC1O[C@H](CF)[C@@H](F)[C@H](OC(C)=O)[C@H]1n1cc(-c2nccc[cH]2->[Ru+2])nn1 0.000

Sequential multi-lig (v2) — 243 candidates

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