Compare #147 — BiometalDB

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

Ground Truth

0.400

Single-lig

0.417

Sequential

+0.017

Δ Sequential

Single-ligand (v1) — 322 candidates

Pred: {"P": 2}

#2 c1ccc(P(C[P](->[Ru+2]<-[P](CP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2c... 0.306

#2 CC(C)=CCC1=C2[O][Ru+]<-[O]=C2c2ccccc2C1=O 0.170

#2 CC(C)=CCC1=C2[O][Ru+]3(<-[O]=C2c2ccccc2C1=O)<-[P](C[P]->3(c1ccccc1)c1ccccc1)(c1c... 0.470

#2 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)(c... 0.620

#3 CC(C)=CCC1=C([O][Ru+])C(=O)c2ccccc2C1=O 0.013

#3 CC(C)=CCC1=C2[O][Ru+]<-[O]=C1c1ccccc1C2=O 0.030

#3 CC(C)=CCC1=C2[O][Ru+](<-[O]=C2c2ccccc2C1=O)<-[P](CP(c1ccccc1)c1ccccc1)(c1ccccc1)... 0.070

#3 CC(C)=CCC1=C2[O][Ru+]3(<-[O]=C2c2ccccc2C1=O)(<-[P](CP(c1ccccc1)c1ccccc1)(c1ccccc... 0.290

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

#4 CC(C)=CCC1=C([O][Ru+])C(=O)c2ccccc2C1=O 0.010

#4 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)[CH]1C=C(P(CP(c2ccccc2)c2ccccc2)c2... 0.000

#4 CC(C)=CCC1=C2[O][Ru+]3456(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)... 0.000

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

#5 CC(C)=CCC1=C2[O-]->[Ru+2]<-[O]=C1c1ccccc1C2=O 0.000

#5 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)[CH]1C=CC=C([CH]13)P(CP(c1ccccc1)c... 0.000

#5 CC(C)=CCC1=C2[O][Ru+]3456(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)... 0.000

#6 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 C[C]1(C)[Ru+2][CH]1CC1=C([O-])C(=O)c2ccccc2C1=O 0.000

#6 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)[CH]1C=CC(=C[CH]13)P(CP(c1ccccc1)c... 0.000

#6 CC(C)=CCC1=C2[O][Ru+]3456(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)... 0.000

#7 CC(C)=CCC1=C([O-])C(=[O]->[Ru+2]<-[P](CP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c2... 0.000

#7 CC(C)=CCC1=C([O-])C2=[O]->[Ru+2]<-[O]=C1c1ccccc12 0.000

#7 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)[CH]1C=CC=C([CH]13)P(c1ccccc1)CP(c... 0.000

#7 CC(C)=CCC1=C2[O][Ru+]3456(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)... 0.000

#8 CC(C)=CCC1=C([O-])C(=[O]->[Ru+2])c2ccccc2C1=O 0.000

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

#8 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)<-[cH]1cc(P(CP(c2ccccc2)c2ccccc2)c... 0.000

#8 CC(C)=CCC1=C2[O][Ru+]3456(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)... 0.000

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

#9 CC(C)=CCC1=C([O-]->[Ru+2])C(=O)c2ccccc2C1=O 0.000

#9 CC(C)=CCC1=C2[O][Ru+]3(<-[O]=C2c2ccccc2C1=O)[CH]1C=CC=C(P(CP(c2ccccc2)c2ccccc2)c... 0.000

#9 CC(C)=CCC1=C2[O][Ru+]3456(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)... 0.000

#10 CC(C)=CCC1=C([O-])C(=O)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)C1=O 0.000

#10 CC(C)=CCC1=C([O-])C(=O)c2ccccc2C1=[O]->[Ru+2] 0.000

#10 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)[CH]1C=CC(=C[CH]13)P(CP(c1ccccc1)c... 0.000

#10 CC(C)=CCC1=C2[O][Ru+]3456(<-[O]=C2c2ccccc2C1=O)(<-[cH]1cc(P(CP(c2ccccc2)c2ccccc2... 0.000

#11 CC(C)=CCC1=C([O-])C(=O)C2=C(C1=O)[CH]1[Ru+2][CH]1C=C2 0.000

#11 CC(C)=CCC1=C([O-])[C]2([O][Ru+2]2)c2ccccc2C1=O 0.000

#11 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)[CH]1C=CC(=C[CH]13)P(c1ccccc1)CP(c... 0.000

#11 CC(C)=CCC1=C2[O][Ru+]3456(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)... 0.000

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

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

#12 CC(C)=CCC1=C2[O][Ru+]3(<-[O]=C2c2ccccc2C1=O)[CH]1C=CC(P(CP(c2ccccc2)c2ccccc2)c2c... 0.000

#12 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)(c... 0.000

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

#13 CC(C)=CCC1=C([O-])C(=[O]->[Ru+2])c2ccccc2C1=O 0.000

#13 CC(C)=CCC1=C2[O][Ru+]3(<-[O]=C2c2ccccc2C1=O)<-[cH]1cccc(P(CP(c2ccccc2)c2ccccc2)c... 0.000

#13 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)(<-[P](C[P]->3(c1ccccc1)c1ccccc1)(c... 0.000

#14 c1ccc(P2CP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]4c3)cc1 0.000

#14 CC(C)=CCC1=C([O-])C(=O)C2=C(C1=O)[CH]1[Ru+2][CH]1C=C2 0.000

#14 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)[CH]1C=CC(=C[CH]13)P(c1ccccc1)CP(c... 0.000

#14 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)(<-[cH]1cccc(P(CP(c2ccccc2)c2ccccc2... 0.000

#15 c1ccc(P2CP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]34)cc1 0.000

#15 CC(C)=CCC1=C([O-])C(=O)C2=C(C=C[CH]3[Ru+2][CH]23)C1=O 0.000

#15 CC(C)=CCC1=C2[O][Ru+]3(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2)c2... 0.000

#15 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccccc1P(CP(c1ccccc1)c1cccc... 0.000

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

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

#16 CC(C)=CCC1=C2[O][Ru+](<-[O]=C2c2ccccc2C1=O)<-[cH]1ccccc1P(CP(c1ccccc1)c1ccccc1)c... 0.000

#16 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccccc1P(CP(c1ccccc1)c1ccc[... 0.000

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

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

#17 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccccc1P(CP(c1ccccc1)c1ccc[cH... 0.000

#17 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccccc1P(CP(c1ccccc1)c1cc[c... 0.000

#18 c1ccc(P2CP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]34)cc1 0.000

#18 CC(C)=[CH](->[Ru+2])CC1=C([O-])C(=O)c2ccccc2C1=O 0.000

#18 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccccc1P(CP(c1ccccc1)c1ccccc1... 0.000

#18 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccccc1P(CP(c1ccccc1)c1cccc... 0.000

#19 CC(C)=CCC1=C([O-])C(=O)c2ccc[cH](->[Ru+2]3<-[cH]4cccc(P(CP(c5ccccc5)c5ccccc5)c5c... 0.000

#19 CC(C)=CCC1=C([O-])C(=O)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)C1=O 0.000

#19 CC(C)=CCC1=C2[O][Ru]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2)c2... 0.000

#19 CC(C)=CCC1=C2[O][Ru]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2)... 0.000

#20 CC(C)=CCC1=C([O-])C(=O)c2c(cc[cH]3->[Ru+2](<-[cH]4ccc(P(CP(c5ccccc5)c5ccccc5)c5c... 0.000

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

#20 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccccc1P(CP(c1ccccc1)c1cc[cH]... 0.000

#20 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2)... 0.000

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

#21 CC(C)=CCC1=C([O-])C(=O)c2c[cH]3->[Ru+]4<-[cH](c2C1=O)[cH]->43 0.000

#21 CC(C)=CCC1=C2[O][Ru+](<-[O]=C2c2ccccc2C1=O)<-[cH]1cccc(P(CP(c2ccccc2)c2ccccc2)c2... 0.000

#21 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2... 0.000

#22 c1ccc(P(CP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccccc4P(CP(c4ccccc4)c4ccccc4)c4cccc... 0.000

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

#22 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccccc1P(CP(c1ccccc1)c1ccccc1... 0.000

#22 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccc(P(CP(c2ccccc2)c2ccc[cH... 0.000

#23 CC(C)=CCC1=C([O-])C(=O)c2c[cH](->[Ru+2]3<-[cH]4ccc(P(CP(c5ccccc5)c5ccccc5)c5cccc... 0.000

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

#23 CC(C)=CCC1=C2[O][Ru+](<-[O]=C2c2ccccc2C1=O)<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2)c2c... 0.000

#23 CC(C)=CCC1=C2[O][Ru]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1cc(P(CP(c2ccccc2)c2ccccc2)c... 0.000

#24 CC(C)=CCC1=C([O-])C(=O)c2c[cH]3->[Ru+2](<-[cH]4ccc(P(CP(c5ccccc5)c5ccccc5)c5cccc... 0.000

#24 CC(C)=CCC1=C([O-])C(=O)c2ccc[cH](->[Ru+2])c2C1=O 0.000

#24 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1cccc(P(CP(c2ccccc2)c2ccc[cH]... 0.000

#24 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccc(P(CP(c2ccccc2)c2cc[cH]... 0.000

#25 c1ccc(P(CP(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc(P(CP(c5ccccc5)c5ccccc5)c5ccccc5... 0.000

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

#25 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1cccc(P(CP(c2ccccc2)c2ccccc2)... 0.000

#25 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2... 0.000

#26 C1=C[CH]2[CH](C(P(CP(c3ccccc3)c3ccccc3)c3ccccc3)=C1)[Ru+2]21[CH]2C=CC(P(CP(c3ccc... 0.000

#26 CC(C)=CCC1=C([O-])C(=O)c2c[cH](->[Ru+2])ccc2C1=O 0.000

#26 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1cccc(P(CP(c2ccccc2)c2cc[cH]-... 0.000

#26 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1cccc(P(CP(c2ccccc2)c2ccc[c... 0.000

#27 CC(C)=CCC1=C([O-])C(=O)C2=C(C1=O)[CH]1[CH](C=C2)[Ru+2]12[CH]1C=CC=C(P(CP(c3ccccc... 0.000

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

#27 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1cccc(P(CP(c2ccccc2)c2ccccc2)... 0.000

#27 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1cccc(P(CP(c2ccccc2)c2ccccc... 0.000

#28 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2)c... 0.000

#28 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1cccc(P(CP(c2ccccc2)c2cc[cH... 0.000

#29 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccc(P(CP(c2ccccc2)c2ccc[cH]-... 0.000

#29 CC(C)=CCC1=C2[O][Ru+]345(<-[O]=C2c2ccccc2C1=O)(<-[cH]1cccc(P(CP(c2ccccc2)c2ccccc... 0.000

#30 CC(C)=CCC1=C2[O][Ru]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1cc(P(CP(c2ccccc2)c2ccccc2)c2c... 0.000

#30 CC(C)=CCC1=C2[O][Ru+]3(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccccc1P(CP(c1ccccc1)c1ccccc1... 0.000

#31 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2)c... 0.000

#31 CC(C)=CCC1=C2[O][Ru+]3(<-[O]=C2c2ccccc2C1=O)(<-[cH]1cccc(P(CP(c2ccccc2)c2ccccc2)... 0.000

#32 CC(C)=CCC1=C2[O][Ru+]34(<-[O]=C2c2ccccc2C1=O)<-[cH]1ccc(P(CP(c2ccccc2)c2cc[cH]->... 0.000

#32 CC(C)=CCC1=C2[O][Ru+]3(<-[O]=C2c2ccccc2C1=O)(<-[cH]1ccc(P(CP(c2ccccc2)c2ccccc2)c... 0.000

Sequential multi-lig (v2) — 322 candidates

Pred: {"O": 6, "P": 6}