Compare #533 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 198 candidates

Pred: {"S": 2}

#2 CC(C)c1cccc(C(C)C)c1N1CC[N+](c2c(C(C)C)cccc2C(C)C)=C1C1[S][Ru+]<-[S]=1 0.393

#3 CC(C)c1cccc(C(C)C)c1N1CC[N+](c2c(C(C)C)cccc2C(C)C)=C1C(=S)[S][Ru+] 0.358

#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.262

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

#6 CC(C)c1cccc(C(C)C)c1N1CC[N+](c2c(C(C)C)cccc2C(C)C)=C1C([S-])=[S]->[Ru+2] 0.000

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

#8 CC(C)c1cccc(C(C)C)c1[N+]1=C(C(=S)[S-])N(c2c(C(C)C)[cH]3->[Ru+]4<-[cH](c2C(C)C)[c... 0.000

#9 CC(C)c1cccc(C(C)C)c1N1CC[N+](c2c(C(C)C)[cH]3->[Ru+]4<-[cH](c2C(C)C)[cH]->43)=C1C... 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C(C)C)c(N4CC[N+](c5c(C(C)C)cccc5C(C)C)=C4C... 0.000

#11 CC(C)c1cc[cH]2->[Ru+2]3<-[cH]4cc(C(C)C)c([N+]5=C(C(=S)[S-])N(c1c2C(C)C)CC5)c(C(C... 0.000

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C(C)C)c([N+]4=C(C(=S)[S-])N(c5c(C(C)C)cccc... 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc(C(C)C)c(N4CC[N+](c5c(C(C)C)cccc5C(C)C)=C4C(... 0.000

#14 CC(C)c1c[cH]2->[Ru+2]3<-[cH]4ccc(C(C)C)c([N+]5=C(C(=S)[S-])N(c1c(C(C)C)[cH]->32)... 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc(C(C)C)c([N+]4=C(C(=S)[S-])N(c5c(C(C)C)cccc5... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)c(N4CC[N+](c5c(C(C)C)cccc5C(C)C)=C4C(... 0.000

#17 CC(C)c1c[cH]2->[Ru+2]3<-[cH]4cc(C(C)C)c([N+]5=C(C(=S)[S-])N(c1c(C(C)C)c2)CC5)c(C... 0.000

#18 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc(C(C)C)c(N3CC[N+](c4c(C(C)C)cccc4C(C)C)=C3C... 0.000

#19 CC(C)c1c[cH]2->[Ru+2]3<-[cH]4cc(C(C)C)c([N+]5=C(C(=S)[S-])N(c1c(C(C)C)[cH]->32)C... 0.000

#20 CC(C)c1cc[cH](->[Ru+2])c(C(C)C)c1N1CC[N+](c2c(C(C)C)cccc2C(C)C)=C1C(=S)[S-] 0.000

#21 CC(C)c1cccc(C(C)C)c1N1CC[N+](c2c(C(C)C)cc[cH](->[Ru+2])c2C(C)C)=C1C(=S)[S-] 0.000

#22 CC(C)c1c[cH](->[Ru+2])cc(C(C)C)c1N1CC[N+](c2c(C(C)C)cccc2C(C)C)=C1C(=S)[S-] 0.000

#23 CC(C)c1cccc(C(C)C)c1N1CC[N+](c2c(C(C)C)c[cH](->[Ru+2])cc2C(C)C)=C1C(=S)[S-] 0.000

Sequential multi-lig (v2) — 198 candidates