Compare #271 — BiometalDB

{"N": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 166 candidates

Pred: {"N": 2}

#2 Cc1ccc([N]2=CC=[N](->[Ru+2]<-2)c2ccc(C)cc2)cc1 0.998

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 Cc1ccc([N]2[CH]3[CH]4[N](c5ccc(C)cc5)[Ru+2]34256789<-[cH]2[cH]->5[c]->6(C(C)C)[c... 0.390

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.253

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 Cc1ccc([N]2=CC=[N](c3ccc(C)cc3)->[Ru+2]<-234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->... 0.260

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.029

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

#4 Cc1ccc(N=C[CH]2[N](c3ccc(C)cc3)[Ru+2]234567<-[cH]2[cH]->3[c]->4(C(C)C)[cH]->5[cH... 0.000

#5 Cc1ccc([N]2[CH]3[CH]4[N](c5ccc(C)cc5)[Ru+2]342)cc1 0.024

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

#5 Cc1ccc(N=CC=[N](c2ccc(C)cc2)->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]-... 0.000

#6 Cc1ccc(N=C[CH]2[Ru+2][N]2c2ccc(C)cc2)cc1 0.000

#6 Cc1ccc(N=CC=Nc2ccc(C)c[cH]2->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->... 0.000

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

#7 Cc1ccc(N=CC=Nc2ccc(C)[cH]3->[Ru+2]45678(<-[cH]23)<-[cH]2[cH]->4[c]->5(C(C)C)[cH]... 0.000

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

#8 Cc1ccc(N=CC=Nc2ccc(C)[cH](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6... 0.000

#9 Cc1ccc(N=CC=[N](->[Ru+2])c2ccc(C)cc2)cc1 0.000

#9 Cc1ccc2N=CC=Nc3ccc(C)[cH]4->[Ru+2]56789(<-[cH]2c1)(<-[cH]34)<-[cH]1[cH]->5[c]->6... 0.000

#10 Cc1ccc(N=CC=Nc2ccc(C)[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#10 Cc1ccc2N=CC=Nc3ccc(C)[cH]4->[Ru+2]56789(<-[cH]1c2)(<-[cH]34)<-[cH]1[cH]->5[c]->6... 0.000

#11 Cc1ccc(N=CC=Nc2ccc(C)c[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1 0.000

#12 Cc1ccc(N=CC=Nc2ccc(C)[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23)cc1 0.000

#13 Cc1ccc2N=CC=Nc3ccc(C)[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#14 Cc1ccc(N=CC=Nc2ccc(C)[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)cc1 0.000

#15 Cc1ccc(N=CC=Nc2ccc(C)[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2)cc1 0.000

#16 Cc1ccc(N=CC=Nc2ccc(C)c[cH]2->[Ru+2])cc1 0.000

#17 Cc1ccc2N=CC=Nc3ccc(C)[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#18 Cc1ccc(N=CC=Nc2ccc(C)[cH](->[Ru+2])c2)cc1 0.000

Sequential multi-lig (v2) — 166 candidates