Compare #523 — BiometalDB

{"O": 1}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"O": 2}

#2 Brc1cccc(-c2oc3ccccc3c3=[O]->[Ru+][O]c23)c1 0.988

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328

#4 O=c1c([O][Ru+])c(-c2cccc(Br)c2)oc2ccccc12 0.058

#5 O=c1c2[O][Ru+]<-[cH]3c(Br)cccc3-c2oc2ccccc12 0.006

#6 Brc1cccc(-c2oc3ccccc3c3=[O]->[Ru+2]<-[O-]c23)c1 0.004

#7 O=c1c2[O][Ru+]<-[cH]3ccc(-c2oc2ccccc12)cc3Br 0.000

#8 O=c1c2[O][Ru+]<-[cH]3cc(Br)cc(-c2oc2ccccc12)c3 0.000

#9 [O-]c1c(-c2cccc(Br)c2)oc2ccccc2c1=[O]->[Ru+2] 0.000

#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#11 O=c1c([O-])c(-c2cccc(Br)c2)oc2c1cc[cH]1->[Ru+2]<-[cH]21 0.000

#12 O=c1c([O-])c(-c2cc(Br)[cH]3->[Ru+]4<-[cH]2[cH]->43)oc2ccccc12 0.000

#13 O=c1c([O-])c(-c2cccc(Br)c2)oc2c1[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#14 O=c1c([O-])c(-c2cccc(Br)c2)oc2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c(Br)cccc3-c3oc4ccccc4c(=O)c3[O-])<-[cH]12 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4oc(-c5cccc(Br)c5)c([O-])c(=O)c4[cH]->23)c1 0.000

#17 O=c1c([O-])c2-c3cc(Br)c[cH](->[Ru+2]4<-[cH]5ccc1c(o2)[cH]->45)c3 0.000

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

#19 O=c1c([O-])c2-c3cc(Br)cc[cH]3->[Ru+2]3<-[cH]4ccc(o2)c1[cH]->34 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4oc(-c5cccc(Br)c5)c([O-])c(=O)c4c3)<-[cH]12 0.000

#21 O=c1c([O-])c2-c3cc(Br)cc[cH]3->[Ru+2]3<-[cH]4ccc1c(o2)[cH]->34 0.000

#22 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c(=O)c([O-])c(-c5cccc(Br)c5)oc4[cH]->23)c1 0.000

#23 O=c1c([O-])c2-c3cccc(Br)[cH]3->[Ru+2]3<-[cH]4cc(o2)c1c[cH]->34 0.000

#24 O=c1c([O-])c2-c3cc(Br)[cH]4->[Ru+2](<-[cH]5ccc(o2)c1c5)<-[cH]4c3 0.000

#25 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc(Br)cc(-c3oc4ccccc4c(=O)c3[O-])[cH]->12 0.000

#26 O=c1c([O-])c(-c2cc(Br)c[cH](->[Ru+2])c2)oc2ccccc12 0.000

#27 O=c1c([O-])c2-c3cc(Br)[cH]4->[Ru+2](<-[cH]5ccc1c(c5)o2)<-[cH]4c3 0.000

#28 O=c1c([O-])c2-c3cc[cH](->[Ru+2]4<-[cH]5cc(o2)c1c[cH]->45)c(Br)c3 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"O": 1}