Comparison of different partial least-squares methods in quantitative structure-activity relationships

In this paper, the partial least-squares (PLS) is discussed. A new hybrid method combining PLS with GAGP, in which selection of variables, selection of functions and optimization of parameters were carried at the same time without any foreknowledge, was studied. A number of PLS algorithms (linear PLS, QPLS, SPL-PLS, NPLSNGA) that have appeared were compared from a theoretical viewpoint. Eight practical results with all the compared methods indicated that nonlinear models are better than linear model. In nonlinear methods, GAGP-PLS is significant. (C) 2002 Elsevier Science B.V. All rights reserved.