Compare #4851 — BiometalDB

{"N": 4}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 216 candidates

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

#2 CCCCN1C2=[O]->[Ru+2]<-[N](=C2c2ccccc21)c1c(C)cc(C)cc1C 0.407

#3 CCCCN1C(=O)/C(=[N](->[Ru+2])/c2c(C)cc(C)cc2C)c2ccccc21 0.136

#4 CCCCN1C(=O)/C(=[N](->[Ru+2])\c2c(C)cc(C)cc2C)c2ccccc21 0.073

#5 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.012

#6 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2cc[cH]3->[Ru+2]<-[cH]3c21 0.002

#7 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c1cc[cH]1->[Ru+2]<-[cH]21 0.002

#8 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c[cH]3->[Ru+2]<-[cH]3cc21 0.000

#9 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#10 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c[cH]3->[Ru+]4<-[cH](c21)[cH]->43 0.000

#11 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#12 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->3... 0.000

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

#14 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c1ccc[cH]2->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]-... 0.000

#15 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3... 0.000

#16 CCCCN1C(=O)/C(=N/c2c(C)cc(C)[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2C)c2cc... 0.000

#17 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c1cc[cH]1->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH... 0.000

#18 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3c... 0.000

#19 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3... 0.000

#20 CCCCN1C(=O)/C2=N/c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5ccc2c1[cH]->45)c3C 0.000

#21 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c1cc[cH]1->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH... 0.000

#22 CCCCN1C(=O)/C2=N/c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5ccc1c2[cH]->45)c3C 0.000

#23 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c... 0.000

#24 CCCCN1C(=O)/C(=N/c2c(C)cc(C)cc2C)c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)... 0.000

#25 CCCCN1C(=O)/C(=N/c2c(C)cc(C)[cH](->[Ru+2])c2C)c2ccccc21 0.000

Sequential multi-lig (v2) — 216 candidates

Pred: {"N": 3}