Compare #725 — BiometalDB

{"N": 4, "P": 1}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.943

#3 c1ccc(-c2cc(C3N[NH2]->[Ru+2]<-[O]=3)ccn2)nc1 0.098

#4 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.003

#5 O=C(N[NH2]->[Ru+2])c1ccnc(-c2ccccn2)c1 0.001

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

#7 NNC(=O)c1ccnc(C2=C[CH]3[Ru+2][CH]3C=N2)c1 0.000

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

#9 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cc[cH-][cH]->23)cc1 0.000

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

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

#12 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cc[cH-]c4)<-[cH]23)cc1 0.000

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

#14 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cc[cH-][cH]->34)cc2)cc1 0.000

#15 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccc[cH-]4)<-[cH]23)cc1 0.000

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

#17 NNC(=O)c1ccnc(-c2cc[cH](->[Ru+2]3<-[cH]4cc[cH-][cH]->34)cn2)c1 0.000

#18 NNC(=O)c1ccnc(-c2ncc[cH]3->[Ru+2](<-[cH]4ccc[cH-]4)<-[cH]23)c1 0.000

#19 NNC(=O)c1ccnc(-c2nccc[cH]2->[Ru+2]2<-[cH]3cc[cH-][cH]->23)c1 0.000

#20 NNC(=O)c1ccnc(-c2c[cH]3->[Ru+2](<-[cH]4cccc(P(c5ccccc5)c5ccccc5)c4)<-[cH]3cn2)c1 0.000

#21 NNC(=O)c1ccnc(-c2cc[cH](->[Ru+2]3<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[cH]->34)cn2)c1 0.000

#22 NNC(=O)c1ccnc(-c2ncc[cH]3->[Ru+2](<-[cH]4cccc(P(c5ccccc5)c5ccccc5)c4)<-[cH]23)c1 0.000

#23 NNC(=O)c1ccnc(-c2c[cH](->[Ru+2])ccn2)c1 0.000

#24 NNC(=O)c1cc(-c2ccccn2)nc[cH]1->[Ru+2] 0.000

#25 NNC(=O)c1ccnc(-c2c[cH]3->[Ru+2](<-[cH]4ccc(P(c5ccccc5)c5ccccc5)cc4)<-[cH]3cn2)c1 0.000

#26 NNC(=O)c1ccnc2-c3c[cH]4->[Ru+2](<-[cH]12)<-[cH]4cn3 0.000

#27 NNC(=O)c1ccnc(-c2ccccn2)[cH]1->[Ru+2]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)c[cH]->12 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 6, "P": 1}