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WIZARD: AI in conformational analysis

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Summary

A program which utilizes the techniques of Artificial Intelligence and Expert Systems to solve problems in the area of Conformational Analysis is described. The program searches conformational space in a systematic fashion, based on the technique known as heuristic state-space search. The program proceeds by recognizingconformational units, assigning one or moreconformational templates to each unit, andjoining them to form conformational suggestions. These suggestions arecriticized to discover logical inconsistencies, and any resulting stresses areresolved. The resulting conformational suggestions are sometimes accurate enough for immediate use, or may be further refined by a numerical program. The latter combination is shown to be quite efficient compared to purely numerical conformational search techniques.

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Authors and Affiliations

  1. Chemical Crystallography Laboratory, University of Oxford, 9 Parks Road, OX1 3PD, Oxford, U.K.

    Daniel P. Dolata, Andrew R. Leach & Keith Prout

Authors
  1. Daniel P. Dolata
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  2. Andrew R. Leach
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  3. Keith Prout
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Dolata, D.P., Leach, A.R. & Prout, K. WIZARD: AI in conformational analysis. J Computer-Aided Mol Des 1, 73–85 (1987). https://doi.org/10.1007/BF01680558

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  • DOI: https://doi.org/10.1007/BF01680558

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