Compare #522 — BiometalDB

{"O": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"O": 1}

#2 O=c1c2[O][Ru]34<-[cH]5c(Br)cc[c]->3(-c2oc2ccccc12)[cH]->45 0.006

#3 Brc1ccc(-c2oc3ccccc3c3=[O]->[Ru+2]<-[O-]c23)cc1 0.004

#4 Cc1ccc(C(C)C)[cH](->[Ru+][O]c2c(-c3ccc(Br)cc3)oc3ccccc3c2=O)c1 0.001

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+][O]c1c(-c2ccc(Br)cc2)oc2ccccc2c1=O 0.001

#6 O=c1c2[O][Ru+]<-[cH]3cc(-c2oc2ccccc12)ccc3Br 0.000

#7 O=c1c2[O][Ru+]<-[cH]3ccc1c(c3)oc2-c1ccc(Br)cc1 0.000

#8 O=c1c([O-])c(-c2ccc(Br)cc2)oc2c1C=C[CH]1[Ru+2][CH]21 0.000

#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#10 O=c1c([O-])c(-c2ccc(Br)[cH]3->[Ru+2]<-[cH]23)oc2ccccc12 0.000

#11 O=c1c([O-])c(-c2ccc(Br)cc2)oc2cc[cH]3->[Ru+2]<-[cH]3c12 0.000

#12 O=c1c([O-])c(-c2ccc(Br)cc2)oc2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#13 O=c1c([O-])c(-c2ccc(Br)cc2)oc2c[cH]3->[Ru+2]<-[cH]3cc12 0.000

#14 O=c1c([O-])c(-c2ccc(Br)cc2)oc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#15 O=c1c([O-])c(-c2ccc(Br)cc2)oc2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c(=O)c([O-])c(-c5ccc(Br)cc5)oc43)<-[cH]12 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(Br)ccc3-c3oc4ccccc4c(=O)c3[O-])<-[cH]12 0.000

#18 O=c1c([O-])c2-c3ccc(Br)c[cH]3->[Ru+2]3<-[cH]4ccc(o2)c1[cH]->34 0.000

#19 O=c1c([O-])c2-c3ccc(Br)c[cH]3->[Ru+2]3<-[cH]4ccc1c(o2)[cH]->34 0.000

#20 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4oc(-c5ccc(Br)cc5)c([O-])c(=O)c4[cH]->23)c1 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(-c4oc5ccccc5c(=O)c4[O-])ccc3Br)<-[cH]12 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4oc(-c5ccc(Br)cc5)c([O-])c(=O)c4c3)<-[cH]12 0.000

#23 O=c1c([O-])c2-c3ccc(Br)c[cH]3->[Ru+2]3<-[cH]4cc(o2)c1c[cH]->34 0.000

#24 O=c1c([O-])c2-c3ccc(Br)[cH](->[Ru+2]4<-[cH]5ccc(o2)c1[cH]->45)c3 0.000

#25 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(Br)ccc(-c4oc5ccccc5c(=O)c4[O-])[cH]->23)c1 0.000

#26 O=c1c([O-])c2-c3ccc(Br)[cH](->[Ru+2]4<-[cH]5ccc1c(o2)[cH]->45)c3 0.000

#27 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(=O)c([O-])c(-c5ccc(Br)cc5)oc4c3)<-[cH]12 0.000

#28 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3oc(-c4ccc(Br)cc4)c([O-])c(=O)c3[cH]->12 0.000

#29 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3oc(-c4ccc(Br)cc4)c([O-])c(=O)c3c[cH]->12 0.000

Sequential multi-lig (v2) — 252 candidates