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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