Pattern recognition display methods for the analysis of computed molecular properties.
Pattern recognition methods, particularly the 'unsupervised learning' techniques, are well suited for the preliminary analysis of the large data sets produced by computer chemistry. The use of linear and non-linear display methods for such exploratory analysis are exemplified with the aid of two data sets of biologically active molecules. Advantages and disadvantages of these techniques are discussed.
Hudson
B
B
Department of Physical Sciences, Wellcome Research Laboratories, Beckenham, Kent, U.K.
Livingstone
D J
DJ
Rahr
E
E
D003198:Computer Simulation; D015195:Drug Design; D008968:Molecular Conformation; D010363:Pattern Recognition, Automated; D011963:Receptors, GABA-A / Q000187:drug effects*; D012984:Software; D013329:Structure-Activity Relationship
D011963:Receptors, GABA-A