A standard procedure has been followed to compare the effectiveness of different priority list generation approaches (Figure ). Firstly, a priority list was generated from analyses of the conformational searching output file with non-pipeline or pipeline approaches. The proposed priority list was compared with the DFT list via the global minimum test and bins test, where PGMT and Δabins were calculated. The above process was repeated for the 150 molecules in the DFT dataset. A pair of (mean Δabins, mean PGMT) can be obtained for every priority list generation approach.