A structure-biological activity study based on cluster analysis and the nonlinear mapping method of pattern recognition

Cluster analysis is used in a study of structure—activity relationships of biologically active compounds. A hierarchal clustering technique was applied to 29 typical antibiotics using 27 antibacterial activities. These antibiotics were of various types; penicillins, cephalosporins, aminoglycosides, macrolides, tetracyclines, and peptides. The result was obtained as a branching tree diagram. The technique allowed the antibiotics to be distributed into 6 clusters, each cluster mostly consisting of compounds with a similar structure. Nonlinear mapping was used to display the 27-dimensional data structure of the antibiotics. The nonlinear map was compared with the clusters obtained by cluster analysis.