Compare #545 — 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": 3}

#2 C=C(CC)C(=O)c1ccc(OCC(=O)OCc2cc[n](->[Ru+2]3<-[n]4cccn4C(n4cccn4)n4ccc[n]->34)cc... 0.008

#3 C=C(CC)[C]1(c2ccc(OCC(=O)OCc3ccncc3)c(Cl)c2Cl)[O][Ru+2]1 0.000

#4 C=C(CC)C(=O)c1ccc(OCC(OCc2ccncc2)=[O]->[Ru+2]2<-[n]3cccn3C(n3cccn3)n3ccc[n]->23)... 0.000

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

#6 C=C(CC)C(=O)c1ccc(OCC(=O)[O](Cc2ccncc2)->[Ru+2]2<-[n]3cccn3C(n3cccn3)n3ccc[n]->2... 0.000

#7 CCC(=[CH2]->[Ru+2])C(=O)c1ccc(OCC(=O)OCc2ccncc2)c(Cl)c1Cl 0.000

#8 C=C(CC)C(=O)c1ccc(OCC(=O)OCc2cc[n](->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]... 0.000

#9 C=C(CC)C(=O)c1ccc(OCC(=O)OCc2cc[n](->[Ru+2]3<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[cH]... 0.000

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

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

#12 C=C(CC)C(=O)c1c(Cl)c(Cl)c2OCC(=O)OCc3ccnc[cH]3->[Ru+2]3<-[cH]2[cH]->31 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 c1ccc(P2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)cc1 0.000

#15 C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)OCc2ccncc2)c[cH]1->[Ru+2] 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 C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)OCc2ccncc2)[cH]2->[Ru+2](<-[cH]3cccc(P(c4ccccc4... 0.000

#19 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)cc1 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]5ccc2c[cH]->45)cc3)cc1 0.000

#22 C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)OCc2ccncc2)c[cH]1->[Ru+2]1<-[cH]2cccc(P(c3ccccc... 0.000

#23 C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)OCc2ccncc2)[cH]2->[Ru+2](<-[cH]3ccc(P(c4ccccc4)... 0.000

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

#25 C=C(CC)C(=O)c1ccc(OCC(=O)OCc2ccnc[cH]2->[Ru+2]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c[... 0.000

#26 C=C(CC)C(=O)c1ccc(OCC(=O)OCc2ccnc[cH]2->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[... 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}