THE USE OF PROCRUSTES ANALYSIS TO COMPARE DIFFERENT PROPERTY SETS FORTHE CHARACTERIZATION OF A DIVERSE SET OF COMPOUNDS

Procrustes analysis has been used to compare thr similarity of 14 diff erent sets of property descriptors for characterizing a diverse set of pharmaceutical compounds. The analysis generated 3 distinct clusters from the property sets, which could be generally described as a) mostl y 2D physicochemical properties, b) physicochemical properties based o n overlaid 3D molecular structures, c) connectivity indices. Compound clustering and selection methods based on similarity measures calculat ed from a property set in one cluster would therefore give quite diffe rent results to those from a set in a different cluster.