Compare #806 — BiometalDB

{"N": 6, "S": 1}

Ground Truth

0.167

Single-lig

0.583

Sequential

+0.417

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"N": 3}

#2 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.010

#3 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C(=S)[SH-]->[Ru+2])CC3)CCC[C@]21C 0.001

#4 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CCN(C4=[S]->[Ru+2]<-[SH-]4)CC3)CCC[C@]21C 0.001

#5 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]34->[Ru+2]5(<-[n]6ccccc6-c6cccc[n]->56)<-[N]... 0.001

#6 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CC[N](C(=S)[S-])(->[Ru+2]4<-[n]5ccccc5-c5cccc... 0.000

#7 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#8 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)N3CC[N](->[Ru+2])(C(=S)[S-])CC3)CCC[C@]21C 0.000

#9 c1cc[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 0.000

#10 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]3(->[Ru+2]4<-[n]5ccccc5-c5cccc[n]->45)CCN(C(... 0.000

#11 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=[O]->[Ru+2])N3CCN(C(=S)[S-])CC3)CCC[C@]21C 0.000

#12 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]34->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[N](C(=S)... 0.000

#13 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#14 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#15 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

#16 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

#17 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

#18 CC(C)c1cc2c([cH](->[Ru+2])c1)[C@@]1(C)CCC[C@@](C)(C(=O)N3CCN(C(=S)[S-])CC3)C1CC2 0.000

#19 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cn2)nc1 0.000

#20 CC(C)c1ccc2c([cH]1->[Ru+2]1<-[cH]3cnc(-c4ccccn4)c[cH]->13)CCC1[C@](C)(C(=O)N3CCN... 0.000

#21 CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)[N]3(->[Ru+2](<-[n]4ccccc4-c4ccccn4)<-[n]4ccccc... 0.000

#22 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

#23 CC(C)c1ccc2c([cH]1->[Ru+2]1<-[cH]3ccnc(-c4ccccn4)[cH]->13)CCC1[C@](C)(C(=O)N3CCN... 0.000

#24 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cn2)nc1 0.000

#25 CC(C)c1cc2c(c[cH]1->[Ru+2]1<-[cH]3ccnc(-c4ccccn4)[cH]->13)[C@@]1(C)CCC[C@@](C)(C... 0.000

#26 CC(C)c1cc2c([cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]13)[C@@]1(C)CCC[C@@](C)(C... 0.000

Sequential multi-lig (v2) — 225 candidates

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