In the present study, there were five extracted pose groups, and we used only eight scoring functions, which included LigScore1, PLP1, jain, Ludi_1, D_Score, G_Score, ChemScore, and Sur-flex_Score, to perform the PCA for each group (The details are mentioned in the results section). Thus, for the training set, the eight scoring functions were used as the variables (i.e., columns of the matrix) and 10000 compounds were arranged in the rows of the matrix. Then the 1000068 correlation matrix was established. Because the scoring functions in our test produce binding scores with different units and signs, the signs of the binding scores produced by LigScore1, PLP1, jain, Ludi_1, D_Score, G_Score, and ChemScore were reversed to ensure that positive binding scores always indicated higher binding affinities. All of the binding scores were scaled to unit variance and centered. Thus, each column of data had an average of zero and a standard deviation of one.