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 assessing similarity/diversity of drug compounds is presented. A comparative study was carried out between Ward's hierarchical agglomerative clustering, based on the 2D Daylight fingerprints or on the mass spectra, of a small database of 66 synthetic substances. The influence of normalization of the mass spectral data on the clustering result has also been studied. The results were subsequently compared with an expert's classification of the same small dataset, based on own evaluation according to known structure and pharmacological activity.
Schoonjans
V
V
ChemoAc, Pharmaceutical Institute, Vrije Universiteit Brussel, Belgium.
Questier
F
F
Borosy
A P
AP
Walczak
B
B
Massart
D L
DL
Hudson
B D
BD
D016000:Cluster Analysis; D013058:Mass Spectrometry / Q000379:methods*; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry*
D004364:Pharmaceutical Preparations