Compare #387 — BiometalDB

{"N": 4, "O": 1, "P": 2}

Ground Truth

0.143

Single-lig

0.600

Sequential

+0.457

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"P": 1}

#2 [Ru+3]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.031

#3 O=c1[nH]cc(/C=N\N=C(/[O][Ru+2](<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)<-[P](c2ccccc2)... 0.004

#4 O=c1[nH]cc(/C=[N]2->[Ru+3]<-[N]/2=C(/[O-])c2cccs2)c(=O)[nH]1 0.000

#5 O=c1[nH]cc(/C=[N](->[Ru+3])\N=C(/[O-])c2cccs2)c(=O)[nH]1 0.000

#6 [Ru+3]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#7 [Ru+3]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

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

#9 O=c1[nH]c(=[O]->[Ru+3])[nH]cc1/C=N\N=C(/[O-])c1cccs1 0.000

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

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

#12 c1ccc(P2c3cc[cH]4->[Ru+3](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#13 c1ccc(P2c3ccc[cH](->[Ru+3]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

#14 c1ccc(P2c3ccc[cH](->[Ru+3]4<-[cH]5ccc2c[cH]->45)c3)cc1 0.000

#15 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+3](<-[cH]4ccccc4P(c4ccccc4)c4ccccc4)<-[cH]3c2)cc... 0.000

#16 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+3]3<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[cH]->34)cc2)... 0.000

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

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

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

#20 C1=C[CH]2[CH](C(P(c3ccccc3)c3ccccc3)=C1)[Ru+3]21[CH]2C=CC(P(c3ccccc3)c3ccccc3)=C... 0.000

#21 O=c1[nH]cc(/C=N\N=C(/[O-])c2c[cH]3->[Ru+3]<-[cH]3s2)c(=O)[nH]1 0.000

#22 O=c1[nH]cc(/C=N\N=C(/[O-])c2c[cH](->[Ru+3])cs2)c(=O)[nH]1 0.000

#23 O=c1[nH]cc(/C=N\N=C(/[O-])c2sc[cH]3->[Ru+3]<-[cH]23)c(=O)[nH]1 0.000

#24 O=c1[nH]cc(/C=N\N=C(/[O-])c2sc[cH]3->[Ru+3](<-[cH]4ccccc4P(c4ccccc4)c4ccccc4)<-[... 0.000

#25 O=c1[nH]cc(/C=N\N=C(/[O-])c2sc[cH]3->[Ru+3](<-[cH]4ccc(P(c5ccccc5)c5ccccc5)cc4)<... 0.000

#26 O=c1[nH]cc(/C=N\N=C(/[O-])c2scc[cH]2->[Ru+3]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH... 0.000

#27 O=c1[nH]cc(/C=N\N=C(/[O-])c2scc[cH]2->[Ru+3]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c[cH... 0.000

#28 O=c1[nH]cc(/C=N\N=C(/[O-])c2c[cH](->[Ru+3]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]-... 0.000

Sequential multi-lig (v2) — 243 candidates

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