Compare #374 — BiometalDB

{"N": 3, "P": 1, "O": 1}

Ground Truth

0.400

Single-lig

0.000

Sequential

-0.400

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"O": 2}

#2 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C2=CC(/C=C/c3ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c3)=... 0.778

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.160

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.074

#5 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)C=C(/C=C/c2ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c... 0.022

#6 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.019

#7 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.004

#8 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C2=CC(=O)/C=C/c3ccc(OC(CCCCCCCCCCCCCCC)=[O]->[Ru... 0.002

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

#10 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)C=C(/C=C/c2ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c... 0.000

#11 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C2C=C([O-])/C=C/c3ccc(OC(CCCCCCCCCCCCCCC)=[O]->[... 0.000

#12 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)C=C([O-])/C=C/c2ccc(OC(CCCCCCCCCCCCCCC)=[O]... 0.000

#13 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)[CH](->[Ru+2])=C([O-])/C=C/c2ccc(OC(=O)CCCC... 0.000

#14 CCCCCCCCCCCCCCCC(=O)Oc1c(OC)cc2/C=C/C([O-])=CC(=O)/C=C/c3cc(OC)c(OC(=O)CCCCCCCCC... 0.000

#15 CCCCCCCCCCCCCCCC(=O)Oc1c(OC)cc2/C=C/C(=O)C=C([O-])/C=C/c3cc(OC)c(OC(=O)CCCCCCCCC... 0.000

#16 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C([O-])=CC(=O)/C=C/c2cc(OC)c(OC(=O)CCCCCCCCCCCCC... 0.000

#17 CCCCCCCCCCCCCCCC(=O)Oc1ccc2/C=C/C(=O)C=C([O-])/C=C/c3cc(OC)c(OC(=O)CCCCCCCCCCCCC... 0.000

#18 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)C=C([O-])/C=C/c2cc(OC)c(OC(=O)CCCCCCCCCCCCC... 0.000

#19 CCCCCCCCCCCCCCCC(=O)Oc1c[cH]2->[Ru+2]3<-[cH]4c(/C=C/C(=O)C=C([O-])/C=C/c2cc1OC)c... 0.000

#20 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)C=C([O-])/C=C/c2ccc(OC(=O)CCCCCCCCCCCCCCC)c... 0.000

#21 CCCCCCCCCCCCCCCC(=O)Oc1c[cH]2->[Ru+2]3<-[cH]4c(/C=C/C([O-])=CC(=O)/C=C/c2cc1OC)c... 0.000

#22 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C([O-])=CC(=O)/C=C/c2ccc(OC(=O)CCCCCCCCCCCCCCC)c... 0.000

#23 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)C=C([O-])/C=C/c2cc(OC)c(OC(=O)CCCCCCCCCCCCC... 0.000

#24 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)C=C([O-])/C=C/c2cc(OC)c(OC(=O)CCCCCCCCCCCCC... 0.000

#25 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=[CH](->[Ru+2])/C([O-])=CC(=O)/C=C/c2ccc(OC(=O)CCCC... 0.000

#26 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)C=C([O-])/C=C/c2cc(OC)c(OC(=O)CCCCCCCCCCCCC... 0.000

#27 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)C=C([O-])/C=C/c2ccc(OC(=O)CCCCCCCCCCCCCCC)c... 0.000

#28 CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C([O-])=CC(=O)/C=C/c2cc(OC)c(OC(=O)CCCCCCCCCCCCC... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"P": 3, "O": 4}