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
|
Holdings |
Library |
Call Number |
Additional Info |
Location |
Last Modified |
Checkout Status |
NTIS |
PB86-200920 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
Collation |
14p |
Abstract |
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. |
Supplementary Notes |
Pub. in Jnl. of Chemical Information and Computer Sciences 25(3), p296-308 Aug 85. Sponsored by Health Effects Research Lab., Research Triangle Park, NC. |
NTIS Title Notes |
Journal article. |
Title Annotations |
Reprint: Computer-Assisted Studies of Molecular Structure-Biological Activity Relationships. |
PUB Date Free Form |
c1985 |
Category Codes |
6C; 57F |
NTIS Prices |
PC A02/MF A01 |
Primary Description |
600/11 |
Document Type |
NT |
Cataloging Source |
NTIS/MT |
Control Number |
621322727 |
Origin |
NTIS |
Type |
CAT |