Record Display for the EPA National Library Catalog


Main Title Computer Assisted Studies of Structure-Activity Relations Using Pattern Recognition.
Author Jurs, P. C. ;
CORP Author National Science Foundation, Washington, DC.;Health Effects Research Lab., Research Triangle Park, NC.
Year Published 1983
Stock Number PB86-197829
Additional Subjects Pattern recognition ; Drugs ; Reprints ; Computer applications ; Structure activity relations ; Molecular structure ; Biological activity
Library Call Number Additional Info Location Last
NTIS  PB86-197829 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 13p
Structure-activity relationships (SAR) can be investigated for large sets of biologically active compounds using computer-assisted methods. The combination of chemical structure information handling, molecular mechanics model building, substructure searching, and related methods along with pattern recognition and statistical analysis provided an approach to SAR studies. An interactive computer software system, called ADAPT, has been implemented to automate the approach to SAR studies and to allow its application to large sets of organic compounds. A number of SAR studies have been performed using ADAPT, including studies of pharmaceuticals, anti-tumor compounds, olfactory stimulants, and genotoxic compounds (mutagenic or carcinogenic compounds). Results of two studies are discussed in detail: a study of 9-anilino-acridine anti-tumor compounds, and a study of N-nitroso carcinogens.