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Perspectives in QSAR: computer chemistry and pattern recognition
1Department of Physical Sciences, Wellcome Research Laboratories, Beckenham, Kent, U.K.
Journal of Computer-Aided Molecular Design
|July 1, 1988
Abstract:
Computer chemistry allows a detailed description of properties for a wide range of molecular environments. In these respects it offers substantial benefits to the QSAR (Quantitative Structure Activity Relationship) analyst. Problems associated with the resulting wide data matrices are, it is proposed, amenable to solution through multivariate 'pattern recognition' techniques.