Compare #833 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.273

Sequential

-0.061

Δ Sequential

Single-ligand (v1) — 243 candidates

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

#2 CCNC1[S][Ru+]<-[N]=1/N=C/c1cc(=O)c2ccccc2o1 0.714

#3 CCN/C(=N/N=C/c1cc(=O)c2ccccc2o1)[S][Ru+] 0.696

#4 CCNC1=N/[N](=C/c2cc(=O)c3ccccc3o2)->[Ru+][S]1 0.266

#5 CS(C)=[O]->[Ru+2] 0.127

#6 CS(C)=[O]->[Ru+2]<-[O]=S(C)C 0.033

#7 CCNC1=N[N]2=Cc3cc(=O)c4ccccc4[o]3->[Ru+]<-2[S]1 0.021

#8 C[S](C)(=O)->[Ru+2] 0.018

#9 CCNC1=N/[N]2=C/c3cc(=[O]->[Ru+]<-2[S]1)c1ccccc1o3 0.007

#10 CCN/C(=N/N=C/c1cc(=O)c2ccccc2o1)[SH-]->[Ru+2] 0.000

#11 CCN/C([S-])=[N](->[Ru+2])/N=C/c1cc(=O)c2ccccc2o1 0.000

#12 CCN/C([S-])=N/N=C/c1cc(=[O]->[Ru+2])c2ccccc2o1 0.000

#13 CC[NH](->[Ru+2])/C([S-])=N/N=C/c1cc(=O)c2ccccc2o1 0.000

#14 CCN/C([S-])=N/N=C/c1cc(=O)c2c(o1)[CH]1[Ru+2][CH]1C=C2 0.000

#15 CCN/C([S-])=N/N=C/c1cc(=O)c2c(o1)C=C[CH]1[Ru+2][CH]21 0.000

#16 CCN/C([S-])=N/N=C/c1cc(=O)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)o1 0.000

#17 CCN/C([S-])=N/N=C/c1cc(=O)c2c[cH]3->[Ru+]4<-[cH](c2o1)[cH]->43 0.000

#18 CCN/C([S-])=N/N=C/c1cc(=O)c2cc[cH]3->[Ru+2]<-[cH]3c2o1 0.000

#19 CCN/C([S-])=N/N=C/c1cc(=O)c2c(o1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#20 CCN/C([S-])=N/N=C/c1cc(=O)c2c(cc[cH]3->[Ru+2]<-[cH]23)o1 0.000

#21 CCN/C([S-])=N/N=C/c1cc(=O)c2c(o1)[CH]1[CH]3[CH]4[CH]2[Ru+2]134 0.000

#22 CCN/C([S-])=N/N=C/c1oc2ccccc2c(=O)[cH]1->[Ru+2] 0.000

#23 CCN/C([S-])=N/N=C/c1oc2c3cc[cH]4->[Ru+2](<-[cH]1c3=O)<-[cH]24 0.000

#24 CCN/C([S-])=N/N=C/c1cc(=O)c2c(ccc[cH]2->[Ru+2])o1 0.000

#25 CCN/C([S-])=N/N=C/c1cc(=O)c2ccc[cH](->[Ru+2])c2o1 0.000

#26 CCN/C([S-])=N/N=C/c1oc2cc[cH]3->[Ru+2]4<-[cH]1c(=O)c2[cH]->43 0.000

#27 CCN/C([S-])=N/N=C/c1oc2c[cH]3->[Ru+2]4<-[cH]1c(=O)c2c[cH]->43 0.000

#28 CCN/C([S-])=N/N=C/c1cc(=O)c2cc[cH](->[Ru+2])cc2o1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"S": 6}