Compare #170 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 277 candidates

Pred: {"N": 2}

#2 C1c2cccc[n]2->[Ru+2]<-[N]=1c1ccccn1 0.989

#2 C1c2cccc[n]2->[Ru+2]<-[N]=1c1ccccn1 0.990

#2 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1cccc[... 0.010

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.280

#3 C1=Nc2cccc[n]2->[Ru+2]<-[n]2ccccc21 0.000

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]3(<-[cH]12)<-[N](=Cc1cccc[n]->31)c1ccccn1 0.000

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.028

#4 C(c1ccccn1)=[N]1->[Ru+2]<-[n]2ccccc21 0.000

#4 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[N](=Cc3cccc[n]->23)c2ccccn2)c1 0.000

#5 C(c1ccccn1)=[N]1->[Ru+2]<-[n]2ccccc21 0.000

#5 c1ccc([CH]2[Ru+2][N]2c2ccccn2)nc1 0.000

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[N](=Cc2cccc[n]->12)c1ccccn1 0.000

#6 c1ccc([CH]2[Ru+2][N]2c2ccccn2)nc1 0.000

#6 [Ru+2]<-[n]1ccccc1N=Cc1ccccn1 0.000

#7 [Ru+2]<-[n]1ccccc1C=Nc1ccccn1 0.000

#8 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1C=Nc1ccccn1 0.000

#8 C(=Nc1ccccn1)[c]12->[Ru+2]<-[n]1cccc2 0.000

#9 C(=Nc1ncc[cH]2->[Ru+2]<-[cH]12)c1ccccn1 0.000

#9 C1c2nccc[cH]2->[Ru+2]<-[N]=1c1ccccn1 0.000

#10 C(=Nc1ccccn1)c1c[cH]2->[Ru+2]<-[cH]2cn1 0.000

#10 C1=Nc2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc21 0.000

#11 C(=Nc1ccccn1)c1nc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#11 C1=Nc2cccc[n]2->[Ru+2]2<-[cH]3ccnc1[cH]->23 0.000

#12 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(N=Cc4ccccn4)[cH]->23)c1 0.000

#12 [Ru+2]<-[N](=Cc1ccccn1)c1ccccn1 0.000

#13 C1=Nc2ncc[cH]3->[Ru+2](<-[cH]4ccc1nc4)<-[cH]23 0.000

#13 C(=Nc1ncc[cH]2->[Ru+2]<-[cH]12)c1ccccn1 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C=Nc4ccccn4)nc3)<-[cH]12 0.000

#14 C1=Nc2cccc[n]2->[Ru+2]2<-[cH]3cnc1c[cH]->23 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccnc3C=Nc3ccccn3)<-[cH]12 0.000

#15 C1=Nc2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc21 0.000

#16 C1=Nc2ncc[cH]3->[Ru+2](<-[cH]4cccnc41)<-[cH]23 0.000

#16 C(=Nc1ccccn1)c1ncc[cH]2->[Ru+2]<-[cH]12 0.000

#17 [Ru+2]<-[cH]1ccc(C=Nc2ccccn2)nc1 0.000

#17 C(=Nc1ccccn1)c1c[cH]2->[Ru+2]<-[cH]2cn1 0.000

#18 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(C=Nc3ccccn3)c[cH]->12 0.000

#18 C(=NC1=C[CH]2[Ru+2][CH]2C=N1)c1ccccn1 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(N=Cc4ccccn4)c3)<-[cH]12 0.000

#19 C(=Nc1c[cH]2->[Ru+2]<-[cH]2cn1)c1ccccn1 0.000

#20 [Ru+2]<-[cH]1cccnc1C=Nc1ccccn1 0.000

#20 C1=NC(C=Nc2ccccn2)=C[CH]2[Ru+2][CH]12 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(N=Cc4ccccn4)nc3)<-[cH]12 0.000

#21 C(=Nc1ccccn1)c1nc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#22 C1=Nc2c[cH]3->[Ru+2](<-[cH]4cccnc41)<-[cH]3cn2 0.000

#22 C(=Nc1nc[cH]2->[Ru+]3<-[cH]1[cH]->32)c1ccccn1 0.000

#23 C1=Nc2c[cH](->[Ru+2]3<-[cH]4ccnc1[cH]->34)ccn2 0.000

#23 C1=Nc2ncc[cH]3->[Ru+2](<-[cH]4ccc1nc4)<-[cH]23 0.000

#24 C1=Nc2c[cH](->[Ru+2]3<-[cH]4cnc1c[cH]->34)ccn2 0.000

#24 C1=Nc2nccc[cH]2->[Ru+2]2<-[cH]3ccnc1[cH]->23 0.000

#25 C1=Nc2cc[cH](->[Ru+2]3<-[cH]4cnc1c[cH]->34)cn2 0.000

#25 C1=Nc2ncc[cH]3->[Ru+2](<-[cH]4cccnc41)<-[cH]23 0.000

#26 C1=Nc2c[cH]3->[Ru+2](<-[cH]4ccnc1c4)<-[cH]3cn2 0.000

#26 C1=Nc2nccc[cH]2->[Ru+2]2<-[cH]3cnc1c[cH]->23 0.000

#27 [Ru+2]<-[cH]1ccnc(N=Cc2ccccn2)c1 0.000

#27 [Ru+2]<-[cH]1ccc(C=Nc2ccccn2)nc1 0.000

#28 C1=Nc2ncc[cH]3->[Ru+2](<-[cH]4ccnc1c4)<-[cH]23 0.000

#29 C1=Nc2c[cH]3->[Ru+2](<-[cH]4ccc1nc4)<-[cH]3cn2 0.000

#30 [Ru+2]<-[cH]1cccnc1C=Nc1ccccn1 0.000

#31 [Ru+2]<-[cH]1cccnc1N=Cc1ccccn1 0.000

#32 C1=Nc2c[cH]3->[Ru+2](<-[cH]4cccnc41)<-[cH]3cn2 0.000

#33 C1=Nc2c[cH](->[Ru+2]3<-[cH]4ccnc1[cH]->34)ccn2 0.000

#34 C1=Nc2c[cH](->[Ru+2]3<-[cH]4cnc1c[cH]->34)ccn2 0.000

#35 C1=Nc2cc[cH](->[Ru+2]3<-[cH]4ccnc1[cH]->34)cn2 0.000

#36 C1=Nc2cc[cH](->[Ru+2]3<-[cH]4cnc1c[cH]->34)cn2 0.000

#37 C1=Nc2c[cH]3->[Ru+2](<-[cH]4ccnc1c4)<-[cH]3cn2 0.000

#38 [Ru+2]<-[cH]1ccnc(C=Nc2ccccn2)c1 0.000

#39 [Ru+2]<-[cH]1ccc(N=Cc2ccccn2)nc1 0.000

#40 [Ru+2]<-[cH]1ccnc(N=Cc2ccccn2)c1 0.000

Sequential multi-lig (v2) — 277 candidates

Pred: {"N": 4}