Compare #519 — BiometalDB

{"O": 1}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"O": 2}

#2 c1ccc(-c2oc3ccccc3c3=[O]->[Ru+2]<-[O-]c23)cc1 0.005

#3 O=c1c2[O][Ru]34<-[cH]5ccc[c]->3(-c2oc2ccccc12)[cH]->45 0.002

#4 O=c1c2[O][Ru+]<-[cH]3cccc1c3oc2-c1ccccc1 0.001

#5 O=c1c2[O][Ru+]<-[cH]3cccc(-c2oc2ccccc12)c3 0.000

#6 O=c1c2[O][Ru+]<-[cH]3ccc(-c2oc2ccccc12)cc3 0.000

#7 O=c1c([O-])c(-c2ccccc2)oc2c1C=C[CH]1[Ru+2][CH]21 0.000

#8 O=c1c([O-])c(-c2ccccc2)oc2c1cc[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(-c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)oc2ccccc12 0.000

#11 O=c1c([O-])c(-c2ccccc2)oc2c[cH]3->[Ru+]4<-[cH](c12)[cH]->43 0.000

#12 O=c1c([O-])c(-c2ccccc2)oc2c1[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#13 O=c1c([O-])c(C2=CC=C[CH]3[Ru+2][CH]23)oc2ccccc12 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c(=O)c([O-])c(-c5ccccc5)oc43)<-[cH]12 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccccc3-c3oc4ccccc4c(=O)c3[O-])<-[cH]12 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4oc(-c5ccccc5)c([O-])c(=O)c4[cH]->23)c1 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4oc(-c5ccccc5)c([O-])c(=O)c4c3)<-[cH]12 0.000

#18 O=c1c([O-])c2-c3cccc[cH]3->[Ru+2]3<-[cH]4ccc1c(o2)[cH]->34 0.000

#19 O=c1c([O-])c2oc3c1C=C[CH]1[CH]3[Ru+2]13[CH]1C=CC2=C[CH]13 0.000

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

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c(=O)c([O-])c(-c5ccccc5)oc4[cH]->23)c1 0.000

#22 O=c1c([O-])c2oc3c1C=C[CH]1[CH]3[Ru+2]13[CH]1C=CC=C2[CH]13 0.000

#23 O=c1c([O-])c2oc3c1[CH]1[CH](C=C3)[Ru+2]13[CH]1C=CC2=C[CH]13 0.000

#24 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4oc(-c5ccccc5)c([O-])c(=O)c4c[cH]->23)c1 0.000

#25 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3oc(-c4ccccc4)c([O-])c(=O)c3[cH]->12 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c(=O)c([O-])c(-c4ccccc4)oc3[cH]->12 0.000

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

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

#29 O=c1c([O-])c(-c2ccc[cH](->[Ru+2])c2)oc2ccccc12 0.000

#30 O=c1c([O-])c(-c2cc[cH](->[Ru+2])cc2)oc2ccccc12 0.000

Sequential multi-lig (v2) — 261 candidates