Compare #737 — BiometalDB

{"N": 5}

Ground Truth

0.000

Single-lig

0.556

Sequential

+0.556

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 2}

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

#3 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.008

#4 NC(=S)[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.001

#5 S=C([NH2]->[Ru+2])c1ccccc1 0.000

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

#7 NC(=S)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#8 NC(=S)C1=CC=C[CH]2[Ru+2][CH]12 0.000

#9 NC(=S)c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

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

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

#12 NC(=S)c1ccc[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1-c1ccccn1 0.000

#13 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#14 NC(=S)c1cccc[cH]1->[Ru+2] 0.000

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

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

#17 NC(=S)c1ccc[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c1 0.000

#18 NC(=S)c1cc[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)cc1 0.000

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

#20 NC(=S)c1ccc[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)c1 0.000

#21 NC(=S)c1cccc[cH]1->[Ru+2]1<-[cH]2cnc(-c3ccccn3)c[cH]->12 0.000

#22 NC(=S)c1cc[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH]2c1 0.000

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

#24 NC(=S)c1cccc[cH]1->[Ru+2]1<-[cH]2ccnc(-c3ccccn3)[cH]->12 0.000

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

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

#27 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)ccn2)nc1 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"S": 3, "N": 6}