Generalized Single Class Discrimination (GSCD). A New Method for the Analysis of Embedded Structure-Activity Relationships

Generalized Single Class Discrimination using Principal Component Analysis (GSCD‐PCA) is a novel method for the analysis of embedded biological activity. It is applicable to the analysis of a continuous activity measure and is suitable for multivariate data sets. It developed as a logical extension of Single Class Discrimination, which we recently described for the analysis of classified embedded biological activity. 4 different GSCD‐PCA algorithms are compared on artificial data sets containing parabolic and linear property‐activity relationships. 2 examples on structure‐activity data sets are given. The method performed well and produced stable, interpretable models.