Summary
For structure-activity correlation, Partial Least Squares (PLS) has many advantages over regression, including the ability to robustly handle more descriptor variables than compounds, nonorthogonal descriptors and multiple biological results, while providing more predictive accuracy and a much lower risk of chance correlation. The major limitations are a higher risk of overlooking ‘real’ correlations and sensitivity to the relative scaling of the descriptor variables.
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Cramer, R.D. Partial Least Squares (PLS): Its strengths and limitations. Perspectives in Drug Discovery and Design 1, 269–278 (1993). https://doi.org/10.1007/BF02174528
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DOI: https://doi.org/10.1007/BF02174528