Compare #641 — BiometalDB

{"S": 4, "O": 2}

Ground Truth

0.400

Single-lig

0.429

Sequential

+0.029

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"O": 2}

#2 COc1cc(/C=C/C2=CC(/C=C/c3ccc(O)c(OC)c3)=[O]->[Ru+][O]2)ccc1O 0.787

#3 C1C[S]2->[Ru+2]3<-[S]1CC[S]->3CC2 0.318

#4 CS(C)=[O]->[Ru+2] 0.207

#5 COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)[O][Ru+])ccc1O 0.151

#6 C1C[S]2->[Ru+2]<-[S](CCS1)CC2 0.069

#7 C[S](C)(=O)->[Ru+2] 0.059

#8 [Ru+2]<-[S]1CCSCCSCC1 0.039

#9 COc1cc(/C=C/C(=O)C=C(/C=C/c2ccc(O)c(OC)c2)[O][Ru+])ccc1O 0.033

#10 C[S](C)(=O)->[Ru+2]<-[S]1CCSCCSCC1 0.027

#11 COc1cc(/C=C/C(=O)C=C([O-])[CH]2[Ru+2][CH]2c2ccc(O)c(OC)c2)ccc1O 0.000

#12 COc1cc(/C=C/C([O-])=C[C]2(/C=C/c3ccc(O)c(OC)c3)[O][Ru+2]2)ccc1O 0.000

#13 COc1cc(/C=C/C(=O)C=C([O-])/C=C/c2ccc([OH]->[Ru+2])c(OC)c2)ccc1O 0.000

#14 COc1cc(/C=C/C(=O)[CH](->[Ru+2])=C([O-])/C=C/c2ccc(O)c(OC)c2)ccc1O 0.000

#15 COc1cc2/C=C/C(=O)C=C([O-])/C=C/c3ccc(O)c(OC)[cH]3->[Ru+2]3<-[cH]2[cH]->3c1O 0.000

#16 COc1cc2/C=C/C([O-])=CC(=O)/C=C/c3ccc(O)c(OC)[cH]3->[Ru+2]3<-[cH]2[cH]->3c1O 0.000

#17 COc1cc2/C=C/C([O-])=CC(=O)/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH]2cc1O)<-[cH]34 0.000

#18 COc1cc(/C=[CH](->[Ru+2])/C(=O)C=C([O-])/C=C/c2ccc(O)c(OC)c2)ccc1O 0.000

#19 COc1cc2/C=C/C(=O)C=C([O-])/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH]2cc1O)<-[cH]34 0.000

#20 COc1cc2/C=C/C([O-])=CC(=O)/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH](c2)c1O)<-[cH]34 0.000

#21 COc1cc2/C=C/C(=O)C=C([O-])/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH](c2)c1O)<-[cH]34 0.000

#22 COc1cc(/C=[CH](->[Ru+2])/C([O-])=CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 0.000

#23 COc1cc(/C=C/C(=O)C=C([O-])/C=C/c2cc(OC)c(O)c[cH]2->[Ru+2])ccc1O 0.000

#24 COc1cc(/C=C/C([O-])=CC(=O)/C=C/c2cc(OC)c(O)c[cH]2->[Ru+2])ccc1O 0.000

#25 COc1cc(/C=C/C(=O)C=C([O-])/C=C/c2ccc(O)c(OC)[cH]2->[Ru+2])ccc1O 0.000

#26 COc1cc(/C=C/C(=O)C=C([O-])/C=C/c2cc(OC)c(O)[cH](->[Ru+2])c2)ccc1O 0.000

#27 COc1cc(/C=C/C([O-])=CC(=O)/C=C/c2cc(OC)c(O)[cH](->[Ru+2])c2)ccc1O 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"S": 9, "O": 5}