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STRUCTURE-ACTIVITY RELATIONSHIPS--COMPUTERIZED SYSTEMS
Citation:
Waters, M., A. Richard, J. Rabinowitz, H. Stack, N.E., Garrett, P. Lohman, AND H. Rosenkranz. STRUCTURE-ACTIVITY RELATIONSHIPS--COMPUTERIZED SYSTEMS. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/D-90/125 (NTIS PB90263476).
Description:
This report discusses some important general strategies and issuesrelative to the application of computational SAR techniques formodeling genotoxicity and carcinogenicity endpoints. roblemsparticular to the SAR modeling of such endpoints pertain to: hecomplexity of the carcinogenicity endpoint; the unclearrelationship of the multitude of short-term bioassay endpoints toeach other and to the carcinogenicity endpoint; and the limitationsof available data bases which are most often underrepresented withrespect to common endpoint testing protocol and chemical class.Interrelationships between various elements in an SAR model study,the data base requirements and limitations of such studies, and thecomposition of data bases available to SAR modelers are considered.Methods for representing, organizing and evaluating such data tomaximize its utility for SAR investigation are discussed in termsof biologically-based comparative assessment approaches, i.e.genetic activity profiles, and weight-of-evidence evaluationschemes. ampling of SAR programs which have been applied to SARanalysis of carcinogenicity and genotoxicity endpoints are brieflydiscussed and contrasted. he CASE fragment-based SAR program andprofile matching techniques are considered in more detail in thecontext of an illustrative example involving analysis of a verygeneral chemical class - the organic halides.