This directory contains PDB structures of the top-ranked EMERALD-ID models featured in Figure 3.

It also contains high_zscore_misidentifications.xlsx. This is a subset of EMERALD-ID results where the Z-score of the top molecule is greater than -0.5, the gap between the Z-score of the first and second ranked ligand is greater than 0.25, and the top identity differs from the deposited identity
case = entry used for benchmarking. Labeled as ${PDB}_${LIG} where PDB is the PDB accession code and LIG is the Chemical Component Library code for the deposited identity 
dG = estimated binding affinity of top identity 
ligand_density_correlation = Cross correlation of top ligand model to the EM map 
nheavyatoms = number of non-hydrogen atoms in of the top model 
local_resolution = resolution within 10 Å of the center of mass of the ligand. Local resolution map calculated by MonoRes 
top_id = identity of the top-ranked ligand 
receptor_density_correlation = Cross correlation of the entire ligand-bound receptor to the EM map 
delta_lig_dens = difference between the cross correlation calculation with and without the ligand present. Used for a penalty calculation 
top_dG_Z = binding affinity Z-score of top-ranked ligand 
top_density_Z = density correlation Z-score of top-ranked ligand 
top_Zscore = total Z-score of top-ranked ligand 
deposited_id_rank = Rank of the identity found in the deposited model 
second_gap = gap in the Z-score between the top two identities
deposited_gap = gap in the Z-scores between the top identity and the deposited identity
docked_deposited_rmsd = RMSD in Å of the docked conformation of the deposited identity to the deposited model. RMSD could not be calculated for all cases.
tanimoto_top_ligand = Tanimoto similarity coefficient of the top-ranked identity to the deposited identity
