Use of mass spectrometry for assessing similarity/diversity of natural products with unknown chemical structures

An evaluation whether mass spectral data contain useful information for ass essing similarity/diversity of drug compounds is presented. A comparative s tudy was carried out between Ward's hierarchical agglomerative clustering, based on the 2D Daylight fingerprints or on the mass spectra, of a small da tabase of 66 synthetic substances. The influence of normalization of the ma ss spectral data on the clustering result has also been studied. The result s were subsequently compared with an expert's classification of the same sm all dataset, based on own evaluation according to known structure and pharm acological activity. (C) 2000 Elsevier Science B.V. All rights reserved.