Compare #335 — BiometalDB

{"O": 3, "S": 2}

Ground Truth

0.000

Single-lig

0.556

Sequential

+0.556

Δ Sequential

Single-ligand (v1) — 246 candidates

Pred: {"S": 2}

#2 C[S](C)(=O)->[Ru+2]<-[S](C)(C)=O 0.950

#2 CC1=CC2=[O]->[Ru+][O]c3cccc(c32)C1=O 0.620

#3 CS(C)=[O]->[Ru+2]<-[O]=S(C)C 0.658

#3 CC1=CC(=O)c2c([O][Ru+])cccc2C1=O 0.160

#4 CS(C)=[O]->[Ru+2] 0.634

#4 CC1=CC(=O)c2c3[O][Ru+]<-[O]=C1c2ccc3 0.140

#5 CC1=CC2=[O]->[Ru+][O]c3cccc(c32)C1=O 0.578

#5 CC1=CC2=[O]->[Ru+2]<-[O]=C1c1cccc([O-])c12 0.000

#6 CC1=CC(=O)c2c([O][Ru+])cccc2C1=O 0.087

#6 CC1=CC2=[O]->[Ru+2]<-[O-]c3cccc(c32)C1=O 0.000

#7 CC1=CC(=O)c2c3[O][Ru+]<-[O]=C1c2ccc3 0.056

#7 CC1=CC(=O)c2c3[O-]->[Ru+2]<-[O]=C1c2ccc3 0.000

#8 C[S](C)(=O)->[Ru+2] 0.039

#8 CC1=CC(=O)c2c3[O][Ru+]<-[cH](cc3)c2C1=O 0.000

#9 CC1=CC2=[O]->[Ru+2]<-[O]=C1c1cccc([O-])c12 0.005

#9 C[C]12[Ru+2][CH]1C(=O)c1c([O-])cccc1C2=O 0.000

#10 CC1=CC2=[O]->[Ru+2]<-[O-]c3cccc(c32)C1=O 0.001

#10 CC1=CC(=[O]->[Ru+2])c2c([O-])cccc2C1=O 0.000

#11 CC1=CC(=O)c2c3[O][Ru+]<-[cH](cc3)c2C1=O 0.000

#11 CC1=CC(=O)c2c([O-]->[Ru+2])cccc2C1=O 0.000

#12 CC1=CC(=O)c2c3[O-]->[Ru+2]<-[O]=C1c2ccc3 0.000

#12 CC1=CC(=O)c2c3[O][Ru+]<-[cH](c3)cc2C1=O 0.000

#13 C[C]12[Ru+2][CH]1C(=O)c1c([O-])cccc1C2=O 0.000

#13 CC1=CC(=O)c2c([O-])cccc2C1=[O]->[Ru+2] 0.000

#14 CC1=CC(=O)c2c([O-]->[Ru+2])cccc2C1=O 0.000

#14 CC1=C[C]2([O][Ru+2]2)c2c([O-])cccc2C1=O 0.000

#15 CC1=CC(=[O]->[Ru+2])c2c([O-])cccc2C1=O 0.000

#15 CC1=CC(=O)c2c([O-])cccc2[C]12[O][Ru+2]2 0.000

#16 CC1=CC(=O)c2c3[O][Ru+]<-[cH](c3)cc2C1=O 0.000

#16 CC1=CC(=O)c2c([O-])[cH]3->[Ru+]4<-[cH](c2C1=O)[cH]->43 0.000

#17 CC1=CC(=O)c2c([O-])cccc2C1=[O]->[Ru+2] 0.000

#17 CC1=CC(=O)c2c(c[cH]3->[Ru+2]<-[cH]3c2[O-])C1=O 0.000

#18 CC1=C[C]2([O][Ru+2]2)c2c([O-])cccc2C1=O 0.000

#18 CC1=CC(=O)c2c([O-])c[cH]3->[Ru+2]<-[cH]3c2C1=O 0.000

#19 CC1=CC(=O)c2c([O-])cccc2[C]12[O][Ru+2]2 0.000

#19 CC1=[CH](->[Ru+2])C(=O)c2c([O-])cccc2C1=O 0.000

#20 CC1=CC(=O)c2c([O-])[cH]3->[Ru+]4<-[cH](c2C1=O)[cH]->43 0.000

#20 CC1=CC(=O)c2c([O-])cc[cH](->[Ru+2])c2C1=O 0.000

#21 CC1=CC(=O)c2c(c[cH]3->[Ru+2]<-[cH]3c2[O-])C1=O 0.000

#21 CC1=CC(=O)c2c(cc[cH](->[Ru+2])c2[O-])C1=O 0.000

#22 CC1=CC(=O)c2c([O-])c[cH]3->[Ru+2]<-[cH]3c2C1=O 0.000

#22 CC1=CC(=O)c2c([O-])c[cH](->[Ru+2])cc2C1=O 0.000

#23 CC1=[CH](->[Ru+2])C(=O)c2c([O-])cccc2C1=O 0.000

#24 CC1=CC(=O)c2c([O-])cc[cH](->[Ru+2])c2C1=O 0.000

#25 CC1=CC(=O)c2c(cc[cH](->[Ru+2])c2[O-])C1=O 0.000

#26 CC1=CC(=O)c2c([O-])c[cH](->[Ru+2])cc2C1=O 0.000

Sequential multi-lig (v2) — 246 candidates

Pred: {"O": 6, "S": 3}