Compare #544 — BiometalDB

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

Ground Truth

1.000

Single-lig

0.778

Sequential

-0.222

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.979

#3 c1c[n]2->[Ru+2]<-[OH]Cc1cc2 0.003

#4 c1cnn(C2n3ccc[n]3->[Ru+2](<-[OH]Cc3ccncc3)<-[n]3cccn32)c1 0.001

#5 [Ru+2]<-[n]1cccn1C(n1cccn1)n1cccn1 0.001

#6 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#7 c1cnn(C(n2cccn2)n2ccc[n]2->[Ru+2]<-[OH]Cc2ccncc2)c1 0.000

#8 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.000

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

#10 OCc1cc[n](->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH]->23)cc1 0.000

#11 OCc1cc[n](->[Ru+2]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c[cH]->23)cc1 0.000

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

#13 C1=C[CH]2[Ru+2][CH]2C(P(c2ccccc2)c2ccccc2)=C1 0.000

#14 [Ru+2]<-[cH]1ccccc1P(c1ccccc1)c1ccccc1 0.000

#15 [Ru+2]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

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

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

#18 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#19 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)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]5cccc2[cH]->45)cc3)cc1 0.000

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

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

#24 OCc1ccnc[cH]1->[Ru+2]1<-[cH]2cccc(P(c3ccccc3)c3ccccc3)[cH]->12 0.000

#25 OCc1ccnc[cH]1->[Ru+2]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)c[cH]->12 0.000

#26 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cnn(C(n5cccn5)n5cccn5)c4)<-[cH]23)cc1 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}