Compare #834 — BiometalDB

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

Ground Truth

0.400

Single-lig

0.455

Sequential

+0.055

Δ Sequential

Single-ligand (v1) — 189 candidates

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

#2 CCNC1N/[N](=C/C2=C(Cl)c3ccccc3OC2)->[Ru+2]<-[S]=1 0.811

#3 C[S](C)(=O)->[Ru+2]<-[S](C)(C)=O 0.566

#4 CCNC(N/N=C/C1=C(Cl)c2ccccc2OC1)=[S]->[Ru+2] 0.503

#5 CS(C)=[O]->[Ru+2] 0.236

#6 CS(C)=[O]->[Ru+2]<-[O]=S(C)C 0.196

#7 C[S](C)(=O)->[Ru+2] 0.048

#8 CCNC(=S)N/N=C/C1=C(Cl)C2=C(OC1)[CH]1[Ru+2][CH]1C=C2 0.000

#9 CCNC(=S)N/N=C/C1=C(Cl)C2=C(C=C[CH]3[Ru+2][CH]23)OC1 0.000

#10 CCNC(=S)N/N=C/C1=C(Cl)c2c[cH]3->[Ru+]4<-[cH](c2OC1)[cH]->43 0.000

#11 CCNC(=S)N/N=C/C1=C(Cl)c2cc[cH]3->[Ru+2]<-[cH]3c2OC1 0.000

#12 CCNC(=S)N/N=C/C1=C(Cl)c2c(cc[cH]3->[Ru+2]<-[cH]23)OC1 0.000

#13 CCNC(=S)N/N=C/C1=C(Cl)c2c([cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)OC1 0.000

#14 CCNC(=S)N/N=C/C1=C(Cl)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)OC1 0.000

#15 CCNC(=S)N/N=C/C1=C(Cl)c2c[cH]3->[Ru+2]<-[cH]3cc2OC1 0.000

#16 CC[NH](->[Ru+2])C(=S)N/N=C/C1=C(Cl)c2ccccc2OC1 0.000

#17 CCNC(=S)N/N=C/C1=C(Cl)C2=C(OC1)[CH]1[CH]3[CH]4[CH]2[Ru+2]134 0.000

#18 CCNC(=S)N/[N](->[Ru+2])=C/C1=C(Cl)c2ccccc2OC1 0.000

#19 CCNC(=S)N/N=C/C1=C(Cl)c2ccc[cH](->[Ru+2])c2OC1 0.000

#20 CCNC(=S)N/N=C/C1=C(Cl)c2c(ccc[cH]2->[Ru+2])OC1 0.000

#21 CCNC(=S)N/N=C/C1=C(Cl)c2c[cH](->[Ru+2])ccc2OC1 0.000

#22 CCNC(=S)N/N=C/C1=C(Cl)c2cc[cH](->[Ru+2])cc2OC1 0.000

Sequential multi-lig (v2) — 189 candidates

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