Compare #829 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.455

Sequential

-0.045

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"O": 2}

#2 Oc1ccc(/C=C/C2/C=C(/C=C/c3ccc(O)cc3)[O][Ru+]<-[O]=2)cc1 0.755

#3 Cc1cc[n]2->[Ru+2]<-[n]3ccc(C)cc3-c2c1 0.714

#4 O=C(/C=C(/C=C/c1ccc(O)cc1)[O][Ru+])/C=C/c1ccc(O)cc1 0.372

#5 O=C(/C=C([O-])/C=C/c1ccc(O)cc1)[CH]1[Ru+2][CH]1c1ccc(O)cc1 0.056

#6 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2])c1 0.010

#7 [O-]C(=C\C(/C=C/c1ccc(O)cc1)=[O]->[Ru+2])/C=C/c1ccc(O)cc1 0.006

#8 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1 0.005

#9 Oc1ccc(/C=C/C2=CC(/C=C/c3ccc(O)cc3)=[O]->[Ru+2]<-[O-]2)cc1 0.001

#10 O=C(/C=C(\[O-])[CH]1[Ru+2][CH]1c1ccc(O)cc1)/C=C/c1ccc(O)cc1 0.001

#11 O=C(/C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc([OH]->[Ru+2])cc1 0.001

#12 O=C(/C=C(/C=C/c1ccc(O)cc1)[O-]->[Ru+2])/C=C/c1ccc(O)cc1 0.000

#13 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+][O]C(=C\C(=O)/C=C/c2ccc(O)cc2)/C=C/c2ccc(O)cc2)c1 0.000

#14 [O-]C(=C\[C]1(/C=C/c2ccc(O)cc2)[O][Ru+2]1)/C=C/c1ccc(O)cc1 0.000

#15 O=C(/C=C([O-])/C=C/c1ccc(O)[cH]2->[Ru+2]<-[cH]12)/C=C/c1ccc(O)cc1 0.000

#16 Cc1ccnc(-c2cc(C)[cH](->[Ru+2])cn2)c1 0.000

#17 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2])c1 0.000

#18 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3c(O)ccc(/C=C/C(=O)/C=C([O-])/C=C/c4ccc(O)c... 0.000

#19 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3c(O)ccc(/C=C/C([O-])=C/C(=O)/C=C/c4ccc(O)c... 0.000

#20 O=C1/C=C([O-])/C=C/c2ccc(O)c[cH]2->[Ru+2]2<-[cH]3c(O)ccc(/C=C/1)[cH]->23 0.000

#21 O=C1/C=C([O-])/C=C/c2ccc(O)[cH]3->[Ru+2](<-[cH]4cc(O)ccc4/C=C/1)<-[cH]23 0.000

#22 O=C1/C=C([O-])/C=C/c2ccc(O)[cH](->[Ru+2]3<-[cH]4c(O)ccc(/C=C/1)[cH]->34)c2 0.000

#23 O=C1/C=C([O-])/C=C/c2ccc(O)[cH]3->[Ru+2](<-[cH]4cc(/C=C/1)ccc4O)<-[cH]23 0.000

#24 O=C(/C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)[cH](->[Ru+2])c1 0.000

#25 O=C(/C=C([O-])/C=C/c1ccc(O)[cH](->[Ru+2])c1)/C=C/c1ccc(O)cc1 0.000

#26 O=C(/C=C([O-])/[CH](->[Ru+2])=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1 0.000

#27 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4c(O)ccc(/C=C/C(=O)/C=C([O-])/C=C/c5ccc(O)cc... 0.000

#28 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4c(O)ccc(/C=C/C([O-])=C/C(=O)/C=C/c5ccc(O)cc... 0.000

#29 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3c(O)ccc(/C=C/C(=O)/C=C([O-])/C=C/c4ccc(O)... 0.000

#30 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3c(O)ccc(/C=C/C([O-])=C/C(=O)/C=C/c4ccc(O)... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 10, "O": 1}