Abstract
Techniques are described for the rapid and automatic identification of the low-energy conformations of molecular residues. The techniques use data retrieved from the Cambridge Structural Database and include reduced and marginal ordering, scattergrams of principal component scores, ordinal multidimensional scaling, Andrews' plotting and single- and complete-linkage cluster analysis. When testedon a trial dataset of 110 β-1'-aminofwanoside fragments, all of the techniques proved useful. Single-linkage cluster analysis was particularly successful.
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