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Biplots of PC3 and PC5, colored by (a) the ratio of charged beads per solute and (b) the selectivity, ΔΔG. The values of the principal components are scaled to the interval [−1, 1]. In (a) and (b), we show the six highest eigenvector coefficients of two-body interactions. In (b), three example compounds are classified for CL selectivity by PCA, without calculating their respective partitioning free-energy difference ΔΔG.
