Compare #547 — 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 COc1ccc2cc(C(C)C(=O)OCc3cc[n](->[Ru+2]4<-[n]5cccn5C(n5cccn5)n5ccc[n]->45)cc3)ccc... 0.003

#3 COc1ccc2cc(C(C)C(=O)[O](Cc3ccncc3)->[Ru+2]<-[P](c3ccccc3)(c3ccccc3)c3ccccc3)ccc2... 0.000

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

#5 COc1cc2c[cH]3->[Ru+2]4<-[cH]1[cH]->4c2cc3C(C)C(=O)OCc1ccncc1 0.000

#6 COc1ccc2c(ccc(C(C)C(=O)OCc3ccncc3)[cH]2->[Ru+2])c1 0.000

#7 COc1cc2ccc3C(C)C(=O)OCc4ccnc[cH]4->[Ru+2]4<-[cH]1[cH]->4c2c3 0.000

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

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

#10 COc1ccc2c(ccc(C(C)C(=O)OCc3ccncc3)[cH]2->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)... 0.000

#11 COc1ccc2c(ccc(C(C)C(=O)OCc3ccncc3)[cH]2->[Ru+2]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c... 0.000

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

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

#14 COc1ccc2cc(C(C)C(=O)OCc3ccncc3)ccc2[cH]1->[Ru+2]1<-[cH]2cccc(P(c3ccccc3)c3ccccc3... 0.000

#15 COc1cc2ccc(C(C)C(=O)OCc3ccncc3)cc2c[cH]1->[Ru+2] 0.000

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

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

#18 COc1ccc2cc(C(C)C(=O)OCc3ccncc3)[cH]3->[Ru+2](<-[cH]4cccc(P(c5ccccc5)c5ccccc5)c4)... 0.000

#19 COc1ccc2cc(C(C)C(=O)OCc3ccncc3)c[cH](->[Ru+2]3<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[c... 0.000

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

#21 COc1ccc2cc(C(C)C(=O)OCc3ccncc3)[cH]3->[Ru+2](<-[cH]4ccc(P(c5ccccc5)c5ccccc5)cc4)... 0.000

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

#23 COc1cc2ccc(C(C)C(=O)OCc3ccncc3)cc2c[cH]1->[Ru+2]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)... 0.000

#24 COc1ccc2cc(C(C)C(=O)OCc3ccnc[cH]3->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->... 0.000

#25 COc1ccc2cc(C(C)C(=O)OCc3ccncc3)[cH]3->[Ru+2](<-[cH]4cnn(C(n5cccn5)n5cccn5)c4)<-[... 0.000

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