Compare #381 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.417

Sequential

+0.417

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: C:6(eta)

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

#3 CC(C)=CCC1=C([O-])C(=O)c2ccccc2C1=[O]->[Ru+2]<-[P](CP(c1ccccc1)c1ccccc1)(c1ccccc... 0.001

#4 C[C]1(C)[CH](CC2=C([O-])C(=O)c3ccccc3C2=O)[Ru+2]1<-[n]1cccc2ccc3cccnc3c21 0.000

#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 CC(C)=CCC1=C([O-])C(=O)c2ccccc2[C]12[O][Ru+2]2 0.000

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

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

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

#10 CC(C)=CCC1=C([O-])C(=O)C2=C(C1=O)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#11 CC(C)=CCC1=C([O-])C(=O)c2c(ccc[cH]2->[Ru+2])C1=O 0.000

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

#13 c1ccc(P(CP2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)c2ccccc2)cc1 0.000

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

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

#16 CC(C)=CCC1=C([O-])C(=O)c2cc[cH](->[Ru+2])cc2C1=O 0.000

#17 CC(C)=CCC1=C([O-])C(=O)c2cc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]3c2C1=O 0.000

#18 CC(C)=CCC1=C([O-])C(=O)c2c(cc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]23)C1... 0.000

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

#20 c1ccc(P(CP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]23)c2cccc... 0.000

#21 CC(C)=CCC1=C([O-])C(=O)c2ccc[cH](->[Ru+2]3<-[cH]4ccc(P(CP(c5ccccc5)c5ccccc5)c5cc... 0.000

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

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

#24 c1ccc(P(CP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]3c2)c2cccc... 0.000

#25 c1ccc(P(CP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]23)c2cccc... 0.000

#26 c1ccc(P(CP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]3c2)c2cc... 0.000

#27 CC(C)=CCC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]3cc2C1=O 0.000

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

#29 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

Sequential multi-lig (v2) — 252 candidates

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