In an initial attempt, we employed conventional consensus scoring protocol to select the potential inhibitors. Firstly, we selected the top 300 compounds according to the ranking results of the conventional consensus scoring protocol, e.g., quadruplescoring scheme (Surflex_Score&D_Score&jain&Ludi_1); Secondly, visual inspection has been given to all individual complexes for the top 300 compounds, Surflex provides interaction information between the protein and ligand for each docking experiment, only those compounds with interactions to the catalytic residues (Asp32 and Asp228) and other relevant residues are extracted; Thirdly, to remove unsuitable compounds that would not reach and pass the clinical trials due to undesired and toxic properties, the so-called Lipinski ''Rule-of-five'' [72] , a very popular method was used to evaluate the drug likeness of a candidate structure. Finally, 20 drug-like compounds were selected to purchase from Sigma-Aldrich Co. LLC. By the BACE-1 fluorescence resonance energy transfer (FRET) assay, disappointingly, no inhibitor was found among the compounds selected by the conventional consensus scoring protocol.