Robert Beauchamp - Chemical Substructure Analysis in Toxicology

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  Publication Details (including relevant citation   information):

  Presented at ORNL Symposium June 29, 1990 and published by NTIS   as CONF-9006234 dated Dec. 31, 1990;  pages 211-217


  A preliminary examination of chemical substucture analysis (CSA)   demonstrates the effective use of the Chemical Abstracts compound   connectivity file in conjunction with the bibliographic file for   relating chemical structures to biological activity.  The   importance of considering the role of metabolic intermediates   under a veriety of conditions is illustrated suggesting   structures that should be examined that may exhibit potential   activity.  This CSA technique which utilizes existing large   files accessible with online personal computers, is recommended   for use an another tool in examining chemicals and drugs.    Phenylbutazone (PBZ) and several of its metabolites as well as   chemical fragments of PBZ were selected and searched for   published toxicity (mutagenicity and carcinogenicity) in the open   literature.

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