NONLINEAR MAPPING FOR STRUCTURE-ACTIVITY AND STRUCTURE-PROPERTY MODELING

From a review of the theoretical aspects of non-linear mapping and the different algorithms available in the literature, the methodological and practical problems linked to the use of this multivariate method i n structure-activity and structure-property relationship studies are u nderlined. Useful tools for the graphical display of the outputs and t he interpretation of the obtained clusters are presented. Statistical parameters estimating the quality of the graphical representation of e ach individual are also introduced. An example of application on a dat a matrix of 37 acaricides described by four physicochemical descriptor s (pi, F, R, MR) is presented.