Compare #4351 — BiometalDB

{"N": 5}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.999

#3 CC#[N]->[Ru+2] 0.829

#4 C[C]1=[N][Ru+2]1 0.017

#5 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.000

#6 c1cc[n]2->[Ru+2]3<-[cH]4ccnc(-c2c1)[cH]->34 0.000

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

#8 c1ccc(-c2c[cH]3->[Ru+2]<-[cH]3cn2)nc1 0.000

#9 C1=NC(c2ccccn2)=C[CH]2[Ru+2][CH]12 0.000

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

#11 [Ru+2]<-[cH]1ccc(-c2ccccn2)nc1 0.000

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

#13 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 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 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

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

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

#19 COc1c[c-]c(C[N](C)(C)->[Ru+2])cc1OC 0.000

#20 COc1c[c-]c(C[N](C)(C)->[Ru+2]<-[n]2ccccc2-c2ccccn2)cc1OC 0.000

#21 COc1cc(CN(C)C)[c-][cH](->[Ru+2])c1OC 0.000

#22 COc1cc(CN(C)C)[c-][cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)c1OC 0.000

#23 COc1cc(CN(C)C)[c-][cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c1OC 0.000

#24 COc1c[c-]c(CN(C)C)[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c1OC 0.000

#25 COc1c[c-]c(CN(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)c1OC 0.000

#26 COc1c[c-]c(CN(C)C)[cH](->[Ru+2])c1OC 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"N": 9}