Compare #445 — BiometalDB

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

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 243 candidates

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

#2 COC1=C(Br)c2cc[n]3->[Ru+][O]c4c5cc(OC)c(OC)cc5c(c2c43)C1=O 0.380

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.302

#4 COC1=C(Br)c2cc[n]3->[Ru+]4[O]c5c6cc(OC)c([O]->4C)cc6c(c2c53)C1=O 0.069

#5 COC1=C(Br)c2cc[n]3->[Ru+]4[O]c5c6cc([O]->4C)c(OC)cc6c(c2c53)C1=O 0.068

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.057

#7 COC1=C(Br)c2ccnc3c4[O][Ru+]<-[O]=C1c(c1cc(OC)c(OC)cc41)c23 0.038

#8 COC1=C(Br)c2ccnc3c([O][Ru+])c4cc(OC)c(OC)cc4c(c23)C1=O 0.006

#9 COc1cc2c3[O][Ru+]<-[O](C)C4=C(Br)c5ccnc3c5c(c2cc1OC)C4=O 0.004

#10 COC1=C(Br)c2cc[n]3->[Ru+2]<-[O-]c4c5cc(OC)c(OC)cc5c(c2c43)C1=O 0.004

#11 COC1=C(Br)c2ccnc3c4[O-]->[Ru+2]<-[O]=C1c(c1cc(OC)c(OC)cc41)c23 0.000

#12 COC1=C(Br)c2ccnc3c4[O][Ru+]<-[cH]5c(OC)c(OC)cc4c5c(c23)C1=O 0.000

#13 COC1=C(Br)c2cc[n](->[Ru+2])c3c([O-])c4cc(OC)c(OC)cc4c(c23)C1=O 0.000

#14 COC1=C(Br)c2ccnc3c([O][Ru+]<-[cH]4cc(C)ccc4C(C)C)c4cc(OC)c(OC)cc4c(c23)C1=O 0.000

#15 COC1=C(Br)c2ccnc3c([O][Ru+]<-[cH]4cc(C(C)C)ccc4C)c4cc(OC)c(OC)cc4c(c23)C1=O 0.000

#16 COC1=C(Br)c2ccnc3c([O-])c4cc(OC)c(OC)cc4c(c23)C1=[O]->[Ru+2] 0.000

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

#18 COC1=C(Br)c2ccnc3c([O-])c4cc(OC)c(OC)cc4c(c23)[C]12[O][Ru+2]2 0.000

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

#20 COC1=C(Br)c2ccnc3c([O-])[c]45->[Ru+2]<-[c]4(cc(OC)c(OC)c5)c(c23)C1=O 0.000

#21 COC1=C(Br)c2cc[n](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c3c([O-])c4cc(OC)c(OC)c... 0.000

#22 COc1cc2c([O-])c3nccc4c3c(c2cc1OC)C(=O)C([O](C)->[Ru+2])=C4Br 0.000

#23 COC1=C(Br)c2ccnc3c([O-])c4cc(OC)c(OC)[cH](->[Ru+2]5<-[cH]6c(C)ccc(C(C)C)[cH]->56... 0.000

#24 COC1=C(Br)c2c3c(c4cc(OC)c(OC)cc4c([O-])c3nc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[c... 0.000

#25 COC1=C(Br)c2ccnc3c([O-])c4c(cc(OC)c(OC)[cH]4->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->... 0.000

#26 COC1=C(Br)c2c3c(c4cc(OC)c(OC)cc4c([O-])c3nc[cH]2->[Ru+2])C1=O 0.000

#27 COC1=C(Br)c2ccnc3c([O-])c4cc(OC)c(OC)[cH](->[Ru+2])c4c(c23)C1=O 0.000

#28 COC1=C(Br)c2ccnc3c([O-])c4c(cc(OC)c(OC)[cH]4->[Ru+2])c(c23)C1=O 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 2, "O": 2}