The dataset of 102 compounds was retrieved from literature reported by Jorissen R.N. et al., [7] and available in Additional file 1. 2D structures were drawn by Chem-Draw [19] and converted into 3D by MOE Molecular Operating Environmentt) program [20].
The first dataset was the worst case in our experiments and Figure 4 b-1) and Figure 4 b-2) show that the maximum enrichment factor was 4.2 with the top 1% from the database (Figure 4 b-1)) while 47% of the active compounds were retrieved from the top 50% in the database (Figure 4 b-2)).
Protein receptors and ethno compounds were retrieved from Protein Data Bank (PDB) and Pubchem databases respectively.
Enzymatic reactions and the associated chemical compounds were retrieved from the KEGG LIGAND database (Kanehisa et al., 2012).
Docking protonated ligands, 65%and77%77 % of the active compounds were retrieved from the top 20%% of the library, respectively.
Metabolic routes between two given compounds were retrieved from the FMM server [ 74] which connects different KEGG reference reaction maps [ 75] and reconstructs metabolic pathways between metabolites.
The structure of this compound was retrieved from Pubchem database maintained at NCBI, http://pubchem.ncbi.nlm.nih.gov/.nih.gov/
