Compare #389 — BiometalDB

{"N": 4, "P": 2}

Ground Truth

0.200

Single-lig

0.714

Sequential

+0.514

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.902

#3 Cn1c([NH][Ru+])c(/N=C/c2ccsc2)c(=O)n(C)c1=O 0.365

#4 Cn1c([N-][Ru+])c(/N=C/c2ccsc2)c(=O)n(C)c1=O 0.049

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

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

#7 Cn1c([NH-])c(/[N](=C/c2ccsc2)->[Ru+2]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n(C)... 0.000

#8 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2]<-[cH]3c2)cc1 0.000

#9 C1=C[CH]2[Ru+2][CH]2C=C1P(c1ccccc1)c1ccccc1 0.000

#10 Cn1c([NH-])c2/[N](=C/c3ccsc3)->[Ru+2]<-[O]=c1n(C)c2=O 0.000

#11 [Ru+2]<-[cH]1ccccc1P(c1ccccc1)c1ccccc1 0.000

#12 C1=C(P(c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#13 Cn1c([NH-])c(/N=C/c2ccsc2)c(=[O]->[Ru+2])n(C)c1=O 0.000

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

#15 Cn1c([NH-])c(/N=C/c2cc[s](->[Ru+2])c2)c(=O)n(C)c1=O 0.000

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

#17 Cn1c([NH-])c([N]2=Cc3csc[cH]3->[Ru+2]<-2)c(=O)n(C)c1=O 0.000

#18 c1ccc(P2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)cc1 0.000

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

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

#21 C1=C[CH]2[CH]3C=C1P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]234 0.000

#22 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)cc1 0.000

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

#24 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH]->23)cc... 0.000

#25 C1=C[CH]2[CH](C(P(c3ccccc3)c3ccccc3)=C1)[Ru+2]21[CH]2C=CC=C(P(c3ccccc3)c3ccccc3)... 0.000

#26 C1=C[CH]2[CH](C=C1P(c1ccccc1)c1ccccc1)[Ru+2]21[CH]2C=CC(P(c3ccccc3)c3ccccc3)=C[C... 0.000

#27 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->34)c2)... 0.000

#28 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->34)cc2)... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 3, "P": 3}