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A key question confronting computational chemists concerns the preferable ligand geometry that fits complementarily into the receptor pocket. Typically, the postulated 'bioactive' 3D ligand conformation is constructed as a 'sophisticated guess' (unnecessarily geometry-optimized) mirroring the pharmacophore hypothesis-sometimes based on an erroneous prerequisite. Hence, 4D-QSAR scheme and its 'dialects' have been practically implemented as higher level of model abstraction that allows the examination of the multiple molecular conformation,
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