Compare #814 — BiometalDB

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

Ground Truth

0.400

Single-lig

0.000

Sequential

-0.400

Δ Sequential

Single-ligand (v1) — 261 candidates

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

#2 CC(C)c1cc2S(=O)(=O)[O][Ru+]<-[n]3c(/C=N/c1c(C(C)C)c2)ccc1ccccc13 0.603

#3 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/[N]1=C/c2ccc3ccccc3[n]2->[Ru+2]<-1 0.434

#4 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1[N]1=Cc2ccc3ccccc3[n]2->[Ru+2]<-1 0.361

#5 OCCCCC1=C[CH]2[Ru+2][CH]2C=C1 0.008

#6 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2ccccc2[n]1->[Ru+2]12345<-[cH]6[cH]... 0.007

#7 OCCCCc1ccc[cH]2->[Ru+2]<-[cH]12 0.005

#8 CC(C)c1cc2S(=O)([O-])=[O]->[Ru+2]<-[N](=C\c3ccc4ccccc4n3)/c1c(C(C)C)c2 0.001

#9 OCCCCc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.001

#10 OCCCCc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.001

#11 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2c(n1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#12 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2c[cH]3->[Ru+2]<-[cH]3cc2n1 0.000

#13 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2c[cH]3->[Ru+]4<-[cH](c2n1)[cH]->43 0.000

#14 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/[c]12->[Ru+2]<-[n]1c1ccccc1cc2 0.000

#15 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2c(n1)C=C[CH]1[CH]2[Ru+2]12[CH]1C=C... 0.000

#16 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2ccc[cH](->[Ru+2]3<-[cH]4cccc(CCCCO... 0.000

#17 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nc2ccccc2c[cH]1->[Ru+2] 0.000

#18 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2c(cc[cH]3->[Ru+2](<-[cH]4ccccc4CCC... 0.000

#19 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nc2ccccc2[cH]2->[Ru+2](<-[cH]3ccccc3CC... 0.000

#20 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Ru+2]3<-[cH]4ccc5ccc(/C=N/c1c2C(C)C)nc5[cH]->34 0.000

#21 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Ru+2]3<-[cH]4ccc5nc(/C=N/c1c2C(C)C)ccc5[cH]->34 0.000

#22 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2c(cc[cH]3->[Ru+2](<-[cH]4cccc(CCCC... 0.000

#23 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nc2ccccc2[cH]2->[Ru+2](<-[cH]3ccc(CCCC... 0.000

#24 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2c(cc[cH]3->[Ru+2](<-[cH]4ccc(CCCCO... 0.000

#25 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nc2cc[cH]3->[Ru+2]4<-[cH]1[cH]->4c2c3 0.000

#26 CC(C)c1cc(S(=O)(=O)[O-])[cH]2->[Ru+2]3<-[cH]4cc5ccc(/C=N/c1c2C(C)C)nc5c[cH]->34 0.000

#27 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2cc[cH](->[Ru+2]3<-[cH]4cccc(CCCCO)... 0.000

#28 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccc2c[cH]3->[Ru+2](<-[cH]4cccc(CCCCO)c... 0.000

#29 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nc2cc[cH]3->[Ru+2]4<-[cH]1cc2[cH]->43 0.000

#30 CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1nc2c3cc[cH]4->[Ru+2](<-[cH]1c3)<-[cH]2... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 4}