Compare #94 — BiometalDB

{"P": 2, "N": 6}

Ground Truth

0.333

Single-lig

0.455

Sequential

+0.121

Δ Sequential

Single-ligand (v1) — 233 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.821

#2 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2] 0.180

#2 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.120

#2 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]12(<-[n]3cccn3C(n3ccc[n]->13)n1ccc[n]->21)<-[P]... 0.310

#3 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2] 0.167

#3 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]123[CH]4C=C(P(c5ccccc5)c5ccccc5)[CH]1[CH]2[CH]4... 0.000

#3 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]1(<-[n]2cccn2C(n2cccn2)n2ccc[n]->12)<-[P](c1ccc... 0.000

#4 c1cnn(C2n3ccc[n]3->[Ru+2]<-[n]3cccn32)c1 0.134

#4 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]123[CH]4C=CC=C([CH]41)P(c1ccccc1)C1=CC=C[CH]2[C... 0.000

#4 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2](<-[n]1cccn1C(n1cccn1)n1cccn1)<-[P](c1ccccc1)(c... 0.000

#5 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.107

#5 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]1[CH]2C=CC=C(P(c3ccccc3)c3ccccc3)[CH]21 0.000

#5 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2](<-[cH]1cnn(C(n2cccn2)n2cccn2)c1)<-[P](c1ccccc1... 0.000

#6 c1ccc([P](->[Ru+2]<-[n]2cccn2C(n2cccn2)n2cccn2)(c2ccccc2)c2ccccc2)cc1 0.013

#6 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]1[CH]2C=CC(P(c3ccccc3)c3ccccc3)=C[CH]21 0.000

#7 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]1<-[n]2cccn2C(n2cccn2)n2ccc[n]->12 0.005

#7 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]123[CH]4C=CC(=C[CH]41)P(c1ccccc1)C1=CC=C[CH]2[C... 0.000

#8 [Ru+2]<-[n]1cccn1C(n1cccn1)n1cccn1 0.001

#8 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]1<-[cH]2cccc(P(c3ccccc3)c3ccccc3)[cH]->12 0.000

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

#9 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]123[CH]4C=CC(=C[CH]41)P(c1ccccc1)C1=C[CH]2[CH]3... 0.000

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

#10 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)c[cH]->12 0.000

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

#11 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+]12<-[cH]3cc(P(c4ccccc4)c4ccccc4)c[cH]->1[cH]->23 0.000

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

#12 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+]12<-[cH]3ccc(P(c4ccccc4)c4ccccc4)[cH]->1[cH]->23 0.000

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

#13 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]123<-[cH]4cc(P(c5ccccc5)c5ccccc5)[cH]->1[cH]->2... 0.000

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

#14 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]<-[cH]1ccccc1P(c1ccccc1)c1ccccc1 0.000

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

#15 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

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

#16 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

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

#17 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]12<-[cH]3ccccc3P(c3ccccc3)c3ccc[cH]->1[cH]->23 0.000

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

#18 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]12<-[cH]3ccccc3P(c3ccccc3)c3cc[cH]->1[cH]->2c3 0.000

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

#19 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]12<-[cH]3cccc(P(c4ccccc4)c4ccc[cH]->1[cH]->24)c... 0.000

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

#20 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]12<-[cH]3ccc(P(c4ccccc4)c4ccc[cH]->1[cH]->24)cc... 0.000

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

#21 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]12<-[cH]3cccc(P(c4ccccc4)c4cc[cH]->1[cH]->2c4)c... 0.000

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

#22 [C-]#[N+]CP(OCC)(OCC)=[O]->[Ru+2]12<-[cH]3ccc(P(c4ccccc4)c4cc[cH]->1[cH]->2c4)cc... 0.000

#23 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cnn(C(n5cccn5)n5cccn5)c4)<-[cH]23)cc1 0.000

#24 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cnn(C(n5cccn5)n5cccn5)c4)<-[cH]3c2)cc1 0.000

Sequential multi-lig (v2) — 233 candidates

Pred: {"O": 3, "P": 2, "N": 3}