Compare #388 — BiometalDB

{"N": 5, "O": 1, "P": 2}

Ground Truth

0.429

Single-lig

0.545

Sequential

+0.117

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"O": 1, "N": 2}

#2 O=c1[nH]cc(/C=[N]2\N=C3[O][Ru+2]<-2<-[n]2ccccc23)c(=O)[nH]1 0.287

#3 O=c1[nH]cc2/C=[N]3\N=C([O][Ru+2]<-3<-[O]=c2[nH]1)c1ccccn1 0.052

#4 O=c1[nH]c2=[O]->[Ru+2]3[O]C(=N/[N]->3=C\c1c[nH]2)c1ccccn1 0.013

#5 O=c1[nH]cc(/C=N\N=C(/[O][Ru+2]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccn2)c(=O)[n... 0.000

#6 O=c1[nH]cc(/C=N\N=C(/[O][Ru+2])c2ccccn2)c(=O)[nH]1 0.000

#7 O=c1[nH]cc(/C=N\[N](->[Ru+3]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)=C(/[O-])c2ccccn2)... 0.000

#8 O=c1[nH]cc(/C=[N](\N=C(/[O-])c2ccccn2)->[Ru+3]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)... 0.000

#9 O=c1[nH]cc(/C=[N]2\N=C(/[O-])c3cccc[n]3->[Ru+3]<-2)c(=O)[nH]1 0.000

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

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

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

#13 O=c1[nH]cc(/C=N\N=C(/[O-]->[Ru+3])c2ccccn2)c(=O)[nH]1 0.000

#14 O=c1[nH]cc(/C=N\N=C(/[O-])c2nc[cH]3->[Ru+2]4<-[cH]2[cH]->43)c(=O)[nH]1 0.000

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

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

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

#18 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+3](<-[cH]4ccccc4P(c4ccccc4)c4ccccc4)<-[cH]3c2)cc... 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 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+3]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->34)c2)... 0.000

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

#22 O=c1[nH]cc(/C=N\N=C(/[O-])c2cccc[n]2->[Ru+3]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c[cH... 0.000

#23 O=c1[nH]cc(/C=N\N=C(/[O-])c2ncc[cH]3->[Ru+3]<-[cH]23)c(=O)[nH]1 0.000

#24 O=c1[nH]cc(/C=N\N=C(/[O-])c2nccc[cH]2->[Ru+3])c(=O)[nH]1 0.000

#25 O=c1[nH]cc(/C=N\N=C(/[O-])c2c[cH]3->[Ru+3](<-[cH]4ccc(P(c5ccccc5)c5ccccc5)cc4)<-... 0.000

#26 O=c1[nH]cc(/C=N\N=C(/[O-])C2=C[CH]3[Ru+3][CH]3C=N2)c(=O)[nH]1 0.000

#27 O=c1[nH]cc(/C=N\N=C(/[O-])c2cc[cH](->[Ru+3]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]... 0.000

#28 O=c1[nH]cc(/C=N\N=C(/[O-])c2nccc[cH]2->[Ru+3]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c[c... 0.000

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

Sequential multi-lig (v2) — 252 candidates

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