Compare #390 — BiometalDB

{"N": 5, "P": 1}

Ground Truth

0.125

Single-lig

0.833

Sequential

+0.708

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 1}

#2 Cn1c(N)c(/N=C/c2cccc(/C=N/c3c([NH][Ru+])n(C)c(=O)n(C)c3=O)n2)c(=O)n(C)c1=O 0.436

#3 Cn1c(N)c(/N=C/c2cccc(/C=N/c3c([N-][Ru+])n(C)c(=O)n(C)c3=O)n2)c(=O)n(C)c1=O 0.132

#4 Cn1c([NH-])c(/N=C/c2cccc3C=[N](->[Ru+2]<-[n]32)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)... 0.010

#5 Cn1c([NH-])c(/N=C/c2cccc(/C=[N]3->[Ru+2]<-[O]=c4c\3c(N)n(C)c(=O)n4C)n2)c(=O)n(C)... 0.000

#6 Cn1c([NH-])c(/[N](=C/c2cccc(/C=N/c3c(N)n(C)c(=O)n(C)c3=O)n2)->[Ru+2]<-[P](c2cccc... 0.000

#7 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#8 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#9 Cn1c([NH-])c(/N=C/c2cccc(/C=[N](->[Ru+2]<-[P](c3ccccc3)(c3ccccc3)c3ccccc3)/c3c(N... 0.000

#10 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#11 Cn1c([NH-])c(/N=C/c2cccc(/C=N/c3c([NH2]->[Ru+2]<-[P](c4ccccc4)(c4ccccc4)c4ccccc4... 0.000

#12 Cn1c([NH-])c(/[N]2=C/c3cccc(/C=N/c4c(N)n(C)c(=O)n(C)c4=[O]->[Ru+2]<-2)n3)c(=O)n(... 0.000

#13 [Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#14 [Ru+2]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

#15 Cn1c([NH-])c(/N=C/c2cccc(/C=N/c3c([NH2]->[Ru+2])n(C)c(=O)n(C)c3=O)n2)c(=O)n(C)c1... 0.000

#16 Cn1c([NH-])c(/N=C/c2cccc(/C=N/c3c(N)n(C)c(=[O]->[Ru+2])n(C)c3=O)n2)c(=O)n(C)c1=O 0.000

#17 Cn1c([NH-])c(/N=C/c2cccc(/C=[N]3->[Ru+2]<-[O]=c4n(C)c(N)c\3c(=O)n4C)n2)c(=O)n(C)... 0.000

#18 Cn1c([NH-])c([N]2[Ru+2][CH]2c2cccc(/C=N/c3c(N)n(C)c(=O)n(C)c3=O)n2)c(=O)n(C)c1=O 0.000

#19 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+2]243 0.000

#20 Cn1c([NH-])c(/[N](->[Ru+2])=C/c2cccc(/C=N/c3c(N)n(C)c(=O)n(C)c3=O)n2)c(=O)n(C)c1... 0.000

#21 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#22 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#23 Cn1c([NH-])c(/N=C/[c]23->[Ru+2]<-[n]2c(/C=N/c2c(N)n(C)c(=O)n(C)c2=O)ccc3)c(=O)n(... 0.000

#24 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)cc1 0.000

#25 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)cc1 0.000

#26 Cn1c([NH-])c(/N=C/c2c[cH]3->[Ru+2](<-[cH]4ccccc4P(c4ccccc4)c4ccccc4)<-[cH]3c(/C=... 0.000

#27 Cn1c([NH-])c(/N=C/c2nc(/C=N/c3c(N)n(C)c(=O)n(C)c3=O)c[cH]3->[Ru+2](<-[cH]4ccccc4... 0.000

#28 Cn1c([NH-])c(/N=C/c2nc(/C=N/c3c(N)n(C)c(=O)n(C)c3=O)cc[cH]2->[Ru+2]2<-[cH]3ccc(P... 0.000

#29 Cn1c([NH-])c(/N=C/c2c[cH](->[Ru+2]3<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[cH]->34)cc(/... 0.000

#30 Cn1c([NH-])c(/N=C/c2c[cH](->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->34)cc(/... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 4, "P": 1}