Record Display for the EPA National Library Catalog


OLS Field Name OLS Field Data
Main Title Computer-Assisted Studies of Molecular Structure-Biological Activity Relationships.
Author Jurs, P. C. ; Stouch, T. R. ; Czerwinski, M. ; Narvaez, J. N. ;
CORP Author Pennsylvania State Univ., University Park. Dept. of Chemistry.;Health Effects Research Lab., Research Triangle Park, NC.
Year Published 1985
Report Number EPA-R-811037; EPA/600/J-85/387;
Stock Number PB86-200920
Additional Subjects Molecular structure ; Relationships ; Reprints ; Biological activity ; Computer applications ; Structure activity relationship
Library Call Number Additional Info Location Last
NTIS  PB86-200920 Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy. NTIS 06/21/1988
Collation 14p
Computer-assisted methods can be used to investigate the relationships between the molecular structures of compounds and their biological activity. A number of approaches have been reported in the literature, including correlations of activity with substituent constants, conformational analysis and display, quantum mechanical methods, and methods relying on discriminant development and pattern-recognition techniques. Application areas for the technology include drug design, agricultural chemical design, and studies of chemical toxicity and genetic toxicity (mutagenic or carcinogenic potential). These structure-activity methods are introduced, and citations are given. Several current structure-activity relationship (SAR) studies using pattern recognition are presented as examples of typical projects that are feasible with the approach. They include the investigation of a set of 122 antiinflammatory steroids, a study of 153 retinoids for cancer prevention, and a study of chemicals that have been tested in a sister chromatid exchange mutagen screen.