Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method


The superposition of three-dimensional structures is the first task in the evaluation of the largest common three-dimensional substructure of a set of molecules. This is an important step in the identification of a pharmacophoric pattern for molecules that bind to the same receptor. The superposition method described here combines a genetic algorithm with a… (More)
DOI: 10.1021/ci970438r


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