Adaptive least-squares classification applied to structure-activity correlation of antitumor mitomycin derivatives.

Abstract

An adaptive least-squares (ALS) classification which is capable of relating structure to activity rating of chemical compounds was developed. The ALS method makes decisions for multicategory pattern classification by a single discriminant function. For the set of 16 mitomycin derivatives belonging to 5 activity classes used in this study, the present method is efficacious compared to other classification procedures such as the simple least-squares method, Rao-type discriminant analysis and the K-nearest neighbor method.