Partial Least Squares Regression, also called Projection to Latent Structures,
can be applied to establish a predictive model, even if the features are highly
correlated. This makes PLS an attractive method for QSAR.
The goal of PLS is to establish a relationship between the two matrices X
The procedure is as follows: first, the principal components for X and Y are
calculated separately (cf. PCA). The scores of the matrix X are then used
for a regression model to predict the scores of Y which can then be used to
A commonly used algorithms for calculating PLS is SIMPLS.
Ulrike Burkard, Dec. 12., 2002