The role of shape analysis in drug design

In drug design the analysis of the shapes of three-dimensional molecular bodies, as opposed to the more conventional study of the molecular skeletons of formal bond systems, approach to modeling biochemical interactions. A family of computer techniques is described that are aimed at a nonvisual, numerical characterization and classification of molecular shapes and take into account the conformational nonrigidity of drug molecules. Novel developments include the shape characterization of conformationally flexible molecules, using the dynamic shape code technique.<
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