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Abstract Chemometric methods suitable for QSAR modelling, namely partial least squares (PLS) and multiple regression analysis (MRA), are compared in terms of their prediction abilities by means of the appropriate statistical parameter called standard deviation of errors of predictions (SDEP). The results show the reliability of the PLS approach and point out the risk of overfitting with MRA, which may give rise to unreliable predictions.
Cruciani et al. (1990) studied this question.
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