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Detection of three-dimensional patterns of atoms in chemical structures

Detection of three-dimensional patterns of atoms in chemical structures Scientific Applications F.N. Fritsch Editor Detection of ThreeDimensional Patterns of Atoms in Chemical Structures Arthur M. Lesk Fairleigh Dickinson University, T e a n e c k , N . J. An algorithm for detecting occurrences of a threedimensional pattern of objects within a larger structure is presented. The search technique presented uses the geometric structure of the pattern to define characteristics demanded of candidates for matching. This is useful in cases where the properties of each atom, considered individually, do not adequately limit the number of sets of possible matchings. Several applications of this technique in the field of chemistry are: (1) in pharmacology: searching for a common constellation of atoms in molecules possessing similar biological activities; (2) in X-ray crystallography: fitting a structure or a structural fragment to a set of peaks in the electron-density distribution of a Fourier map; (3) in chemical documentation: retrieving from a file the structures containing specified substructures. Key Words and Phrases: three-dimensional pattern recognition, chemical structure search, information retrieval, crystal-structure analysis, drug analysis and design CR Categories: 3.13, 3.63, 3.74 Permission to copy without fee all or part of this material is granted provided that the copies are not made http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Communications of the ACM Association for Computing Machinery

Detection of three-dimensional patterns of atoms in chemical structures

Lesk, Arthur M.
Communications of the ACM , Volume 22 (4) – Apr 1, 1979
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References (17)

Publisher
Association for Computing Machinery
Copyright
Copyright © 1979 by ACM Inc.
ISSN
0001-0782
DOI
10.1145/359094.359095
Publisher site
See Article on Publisher Site

Abstract

Scientific Applications F.N. Fritsch Editor Detection of ThreeDimensional Patterns of Atoms in Chemical Structures Arthur M. Lesk Fairleigh Dickinson University, T e a n e c k , N . J. An algorithm for detecting occurrences of a threedimensional pattern of objects within a larger structure is presented. The search technique presented uses the geometric structure of the pattern to define characteristics demanded of candidates for matching. This is useful in cases where the properties of each atom, considered individually, do not adequately limit the number of sets of possible matchings. Several applications of this technique in the field of chemistry are: (1) in pharmacology: searching for a common constellation of atoms in molecules possessing similar biological activities; (2) in X-ray crystallography: fitting a structure or a structural fragment to a set of peaks in the electron-density distribution of a Fourier map; (3) in chemical documentation: retrieving from a file the structures containing specified substructures. Key Words and Phrases: three-dimensional pattern recognition, chemical structure search, information retrieval, crystal-structure analysis, drug analysis and design CR Categories: 3.13, 3.63, 3.74 Permission to copy without fee all or part of this material is granted provided that the copies are not made

Journal

Communications of the ACM – Association for Computing Machinery

Published: Apr 1, 1979

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