Compare #546 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 261 candidates

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

#2 CC(C(=O)OCc1cc[n](->[Ru+2]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc(-c2ccccc2)... 0.043

#3 CC(C(OCc1ccncc1)=[O]->[Ru+2]1<-[n]2cccn2C(n2cccn2)n2ccc[n]->12)c1ccc(-c2ccccc2)c... 0.001

#4 CC(C(=O)OCc1ccncc1)c1ccc(-[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[cH]->7... 0.001

#5 CC(C(=O)[O](Cc1ccncc1)->[Ru+2]1<-[n]2cccn2C(n2cccn2)n2ccc[n]->12)c1ccc(-c2ccccc2... 0.000

#6 CC(C(=O)OCc1ccncc1)c1ccc(-c2cc[cH]3->[Ru+2]<-[cH]3c2)c(F)c1 0.000

#7 CC(C(=O)OCc1ccncc1)c1ccc(-c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)c(F)c1 0.000

#8 CC(C(=O)OCc1ccncc1)c1ccc(C2=CC=C[CH]3[Ru+2][CH]23)c(F)c1 0.000

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

#10 CC(C(=O)OCc1ccncc1)c1ccc2-c3cc[cH]4->[Ru+2](<-[cH]1c2F)<-[cH]4c3 0.000

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

#12 CC(C(=O)OCc1ccncc1)c1cc(F)c2-c3ccc[cH](->[Ru+2]4<-[cH]1[cH]->42)c3 0.000

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

#14 CC(C(=O)OCc1ccncc1)c1cc(F)c(-c2ccccc2)[cH](->[Ru+2])c1 0.000

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

#16 CC(C(=O)OCc1ccncc1)c1ccc(-c2ccccc2)c(F)[cH]1->[Ru+2] 0.000

#17 CC(C(=O)OCc1ccncc1)c1ccc(-c2ccccc2)c(F)[cH]1->[Ru+2]1<-[cH]2cccc(P(c3ccccc3)c3cc... 0.000

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

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

#20 CC(C(=O)OCc1ccncc1)c1cc(F)c(-c2ccccc2)[cH](->[Ru+2]2<-[cH]3ccc(P(c4ccccc4)c4cccc... 0.000

#21 CC(C(=O)OCc1ccncc1)c1cc(F)c(-c2ccccc2)[cH](->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccc... 0.000

#22 CC(C(=O)OCc1ccncc1)c1ccc(-c2ccc[cH]3->[Ru+2](<-[cH]4ccccc4P(c4ccccc4)c4ccccc4)<-... 0.000

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

#24 CC(C(=O)OCc1ccncc1)c1cc(F)c(-c2ccccc2)[cH]2->[Ru+2](<-[cH]3ccc(P(c4ccccc4)c4cccc... 0.000

#25 CC(C(=O)OCc1ccnc[cH]1->[Ru+2]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)c[cH]->12)c1ccc(-c2... 0.000

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

#27 CC(C(=O)OCc1ccncc1)c1ccc(-c2ccc[cH](->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH... 0.000

#28 CC(C(=O)OCc1ccncc1)c1cc(F)c(-c2ccccc2)[cH]2->[Ru+2](<-[cH]3cnn(C(n4cccn4)n4cccn4... 0.000

#29 CC(C(=O)OCc1ccncc1)c1ccc(C2=C[CH]3[CH](C=C2)[Ru+2]32[CH]3C=CC(P(c4ccccc4)c4ccccc... 0.000

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

Sequential multi-lig (v2) — 261 candidates

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