Compare #610 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 180 candidates

Pred: {"N": 2}

#2 Cc1ccc(C(O)C2n3c(C)cc(C)[n]3->[Ru+2]<-[n]3c(C)cc(C)n32)cc1 0.883

#3 Cc1ccc(C2[OH]->[Ru+2]3<-[n]4c(C)cc(C)n4C2n2c(C)cc(C)[n]->32)cc1 0.481

#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.380

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.055

#6 Cc1ccc(C(O)C(n2nc(C)cc2C)n2c(C)cc(C)[n]2->[Ru+2])cc1 0.002

#7 Cc1ccc(C2[OH]->[Ru+2]<-[n]3c(C)cc(C)n3C2n2nc(C)cc2C)cc1 0.001

#8 Cc1cc(C)n(C(C(O)[c]23->[Ru+2]4567<-[cH]([cH]->42)[c]->5(C)[cH]->6[cH]->73)n2nc(C... 0.000

#9 Cc1ccc(C([OH]->[Ru+2])C(n2nc(C)cc2C)n2nc(C)cc2C)cc1 0.000

#10 Cc1cc(C)n(C(C(O)c2ccc(C)[cH]3->[Ru+2]<-[cH]23)n2nc(C)cc2C)n1 0.000

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

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

#13 Cc1ccc(C(O)C(n2nc(C)cc2C)n2nc(C)[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2C)... 0.000

#14 Cc1ccc(C(O)C(n2nc(C)cc2C)n2nc(C)cc2C)[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23... 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(O)C(n4nc(C)cc4C)n4nc(C)cc4C)[cH]->23... 0.000

#16 Cc1cc(C)n(C2C(O)c3ccc(C)[cH]4->[Ru+2](<-[cH]5c(C)nn2c5C)<-[cH]34)n1 0.000

#17 Cc1cc(C)n(C(C(O)c2ccc(C)[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)n2nc(C)cc2C... 0.000

#18 Cc1cc(C)n(C(C(O)c2ccc(C)[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2)n2nc(C)cc... 0.000

#19 Cc1ccc(C(O)C(n2nc(C)cc2C)n2nc(C)cc2C)[cH](->[Ru+2])c1 0.000

#20 Cc1ccc(C(O)C(n2nc(C)cc2C)n2nc(C)[cH](->[Ru+2])c2C)cc1 0.000

#21 Cc1cc(C)n(C(C(O)c2ccc(C)[cH](->[Ru+2])c2)n2nc(C)cc2C)n1 0.000

Sequential multi-lig (v2) — 180 candidates

Pred: {"O": 1, "N": 2}