Compare #526 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"O": 2}

#2 CCC1=C2[O][Ru+]<-[OH]C1c1ccccc1C2N=O 0.007

#3 CCC1=C([O][Ru+])C(N=O)c2ccccc2C1O 0.000

#4 CCC1=C([O-])C([N]2[O][Ru+2]2)c2ccccc2C1O 0.000

#5 CCC1=C([O-])C([NH]2[O][Ru+2]<-2)c2ccccc2C1O 0.000

#6 CCC1=C([O-])C([N](=O)->[Ru+2])c2ccccc2C1O 0.000

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

#8 CCC1=C([O-])C(N=[O]->[Ru+2])c2ccccc2C1O 0.000

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

#10 CCC1=C([O-])C(N=O)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[c]->73C1O 0.000

#11 CCC1=C([O-])C(N=O)c2ccccc2C1[OH]->[Ru+2] 0.000

#12 CCC1=C([O-])C(N=O)c2c[cH]3->[Ru+2]<-[cH]3cc2C1O 0.000

#13 CCC1=C([O-])C(N=O)C2=C(C=C[CH]3[Ru+2][CH]23)C1O 0.000

#14 CCC1=C([O-])C(N=O)c2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)C1O 0.000

#15 CCC1=C([O-])C(N=O)c2c([cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)C1O 0.000

#16 CCC1=C([O-])C(N=O)c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2C1O 0.000

#17 CCC1=C([O-])C(N=O)c2c(ccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)C1O 0.000

#18 CCC1=C([O-])C(N=O)c2cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3c2C1O 0.000

#19 CCC1=C([O-])C(N=O)c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccc2C1O 0.000

#20 CCC1=C([O-])C(N=O)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23)C1O 0.000

#21 CCC1=C([O-])C(N=O)c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3cc2C1O 0.000

#22 CCC1=C([O-])C(N=O)c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cc2C1O 0.000

#23 CCC1=C([O-])C(N=O)c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2C1O 0.000

#24 CCC1=C([O-])C(N=O)c2c(cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)C1O 0.000

#25 CCC1=C([O-])C(N=O)c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cc2C1O 0.000

#26 CCC1=C([O-])C(N=O)c2cc[cH](->[Ru+2])cc2C1O 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"O": 4}