Compare #548 — BiometalDB

{"N": 7, "P": 1}

Ground Truth

0.000

Single-lig

0.778

Sequential

+0.778

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 1}

#2 CC(C)Cc1ccc(C(C)C(=O)OCc2cc[n](->[Ru+2])cc2)cc1 0.996

#3 CC(C)Cc1ccc(C(C)C(OCc2ccncc2)=[O]->[Ru+2]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 0.002

#4 CC(C)Cc1ccc2C(C)C(=O)OCc3cc[n](->[Ru+2]4<-[cH]1[cH]->42)cc3 0.001

#5 CC(C)Cc1ccc(C(C)C(=O)OCc2ccncc2)[cH]2->[Ru+2]<-[cH]12 0.000

#6 CC(C)Cc1ccc(C(C)C(OCc2ccncc2)=[O]->[Ru+2])cc1 0.000

#7 CC(C)Cc1ccc(C(C)C(=O)[O](Cc2ccncc2)->[Ru+2]2<-[n]3cccn3C(n3cccn3)n3ccc[n]->23)cc... 0.000

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

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

#10 CC(C)Cc1ccc2C(C)C(=O)OCc3ccnc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

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

#12 CC(C)Cc1ccc(C(C)C(=O)OCc2ccncc2)[cH](->[Ru+2])c1 0.000

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

#14 CC(C)Cc1ccc(C(C)C(=O)OCc2ccnc[cH]2->[Ru+2])cc1 0.000

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

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

#17 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

#18 CC(C)Cc1ccc(C(C)C(=O)OCc2ccncc2)[cH](->[Ru+2]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c[c... 0.000

#19 CC(C)Cc1ccc(C(C)C(=O)OCc2ccncc2)[cH](->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[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

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

#22 CC(C)Cc1ccc(C(C)C(=O)OCc2ccncc2)c[cH]1->[Ru+2]1<-[cH]2cccc(P(c3ccccc3)c3ccccc3)[... 0.000

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

#24 CC(C)Cc1ccc(C(C)C(=O)OCc2ccnc[cH]2->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH]-... 0.000

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

#26 CC(C)Cc1ccc(C(C)C(=O)OCc2ccncc2)[cH]2->[Ru+2](<-[cH]3cnn(C(n4cccn4)n4cccn4)c3)<-... 0.000

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

Sequential multi-lig (v2) — 234 candidates

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