Compare #380 — BiometalDB

{"O": 1, "N": 2, "P": 2}

Ground Truth

0.200

Single-lig

0.417

Sequential

+0.217

Δ Sequential

Single-ligand (v1) — 243 candidates

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

#2 c1ccc(P(C[P](->[Ru+2]<-[n]2ccccc2-c2ccccn2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1 0.007

#3 C[C]1(C)[Ru+2][CH]1CC1=C([O-])C(=O)c2ccccc2C1=O 0.001

#4 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.001

#5 CC(C)=CCC1=C([O-])C(=O)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->62C1=O)[cH]->7... 0.000

#6 c1ccc(P(CP(c2ccccc2)c2cc[cH]3->[Ru+2]<-[cH]3c2)c2ccccc2)cc1 0.000

#7 CC(C)=CCC1=C([O-])C(=O)c2c([cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)C1=O 0.000

#8 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

#9 c1ccc(P2CP(c3ccccc3)c3cccc[cH]3->[Ru+2]3<-[cH]4ccc2c[cH]->34)cc1 0.000

#10 c1ccc(P(CP2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)c2ccccc2)cc1 0.000

#11 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)CP(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#12 CC(C)=CCC1=C([O-])C(=O)c2c(ccc[cH]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)C1=O 0.000

#13 CC(C)=CCC1=C([O-])C(=O)c2c(ccc[cH]2->[Ru+2]2<-[cH]3cccc(P(CP(c4ccccc4)c4ccccc4)c... 0.000

#14 CC(C)=CCC1=C([O-])C(=O)c2cc[cH]3->[Ru+2](<-[cH]4cccc(P(CP(c5ccccc5)c5ccccc5)c5cc... 0.000

#15 c1ccc(P(CP(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)c2)c2ccccc... 0.000

#16 c1ccc(P(CP(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c2ccccc2)... 0.000

#17 c1ccc(P(CP(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cc2)c2ccccc... 0.000

#18 CC(C)=CCC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4cccc(P(CP(c5ccccc5)c5ccccc5)c5ccc... 0.000

#19 CC(C)=CCC1=C([O-])C(=O)c2cc[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]3c2C1=O 0.000

#20 CC(C)=CCC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]3cc2C1=O 0.000

#21 c1ccc(P(CP(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)c2ccccc2)... 0.000

#22 CC(C)=CCC1=C([O-])C(=O)c2cc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3c2C1=O 0.000

#23 CC(C)=CCC1=C([O-])C(=O)c2c(cc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]23)C1=O 0.000

#24 CC(C)=CCC1=C([O-])C(=O)c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cc2C1=O 0.000

#25 CC(C)=CCC1=C([O-])C(=O)C2=C(C=C[CH]3[CH]2[Ru+2]32[CH]3C=CC(P(CP(c4ccccc4)c4ccccc... 0.000

#26 CC(C)=CCC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]3cc2C1=O 0.000

#27 c1ccc(P(CP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3c2)c2ccccc2)... 0.000

#28 CC(C)=CCC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cc2C1=O 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"O": 6, "N": 4, "P": 2}