Megavariate analysis of hierarchical QSAR data

  title={Megavariate analysis of hierarchical QSAR data},
  author={Lennart Eriksson and Erik Johansson and Fredrik Lindgren and Michael Sj{\"o}str{\"o}m and Svante Wold},
  journal={Journal of computer-aided molecular design},
  volume={16 10},
Multivariate PCA- and PLS-models involving many variables are often difficult to interpret, because plots and lists of loadings, coefficients, VIPs, etc, rapidly become messy and hard to overview. There may then be a strong temptation to eliminate variables to obtain a smaller data set. Such a reduction of variables, however, often removes information and makes the modelling efforts less reliable. Model interpretation may be misleading and predictive power may deteriorate. A better alternative… CONTINUE READING
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