| Abstract
| - This paper describes a method for calculating the similarity between pairs of chemical structures representedby 3D molecular graphs. The method is based on a graph matching procedure that accommodatesconformational flexibility by using distance ranges between pairs of atoms, rather than fixing the atom pairdistances. These distance ranges are generated using triangle and tetrangle bound smoothing techniquesfrom distance geometry. The effectiveness of the proposed method in retrieving other compounds of likebiological activity is evaluated, and the results are compared with those obtained from other, 2D-basedmethods for similarity searching.
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