Compare #530 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 207 candidates

Pred: {"S": 1}

#2 CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1C(=S)[S][Ru+] 0.311

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.266

#4 CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1C(=S)[SH-]->[Ru+2] 0.104

#5 CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[C]1([S-])[S][Ru+2]1 0.003

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

#7 CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)c[cH]3->[Ru+2]<-[cH]3c2C(C)C)c1C(=S)[S-... 0.000

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

#9 CC(C)c1cccc(C(C)C)c1-[n+]1ccn(-c2c(C(C)C)[cH]3->[Ru+]4<-[cH](c2C(C)C)[cH]->43)c1... 0.000

#10 CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)[cH]3->[Ru+]4<-[cH](c2C(C)C)[cH]->43)c1... 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C(C)C)c(-n4cc[n+](-c5c(C(C)C)cccc5C(C)C)c4... 0.000

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C(C)C)c(-[n+]4ccn(-c5c(C(C)C)cccc5C(C)C)c4... 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 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc(C(C)C)c(-[n+]4ccn(-c5c(C(C)C)cccc5C(C)C)c4C... 0.000

#15 CC(C)c1cc[cH]2->[Ru+2]3<-[cH]4cc(C(C)C)c(-[n+]5ccn(-c1c2C(C)C)c5C(=S)[S-])c(C(C)... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)c(-[n+]4ccn(-c5c(C(C)C)cccc5C(C)C)c4C... 0.000

#17 CC(C)c1c[cH]2->[Ru+2]3<-[cH]4ccc(C(C)C)c(-[n+]5ccn(-c1c(C(C)C)[cH]->32)c5C(=S)[S... 0.000

#18 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

#19 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)c3... 0.000

#20 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc(C(C)C)c(-[n+]3ccn(-c4c(C(C)C)cccc4C(C)C)c3... 0.000

#21 CC(C)c1c[cH]2->[Ru+2]3<-[cH]4cc(C(C)C)c(-[n+]5ccn(-c1c(C(C)C)[cH]->32)c5C(=S)[S-... 0.000

#22 CC(C)c1c[cH]2->[Ru+2]3<-[cH]4cc(C(C)C)c(-[n+]5ccn(-c1c(C(C)C)c2)c5C(=S)[S-])c(C(... 0.000

#23 CC(C)c1cc[cH](->[Ru+2])c(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1C(=S)[S-] 0.000

#24 CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cc[cH](->[Ru+2])c2C(C)C)c1C(=S)[S-] 0.000

Sequential multi-lig (v2) — 207 candidates

Pred: {"S": 4}