Skip to Main Content
 

Global Search Box

 
 
 
 

Files

File List


case1056048337.pdf (4.18 MB)

ETD Abstract Container

Abstract Header

A graph theory-based 'expert system' methodology for structure-activity studies

Henderson, Robert Vann
http://rave.ohiolink.edu/etdc/view?acc_num=case1056048337

Abstract Details

1992, Doctor of Philosophy, Case Western Reserve University, Chemistry.
A new graph theory-based methodology is proposed for the statistical evaluation of the link between the structure and the chemical/biological activity of organic molecules. The computer-aided analysis involves the heuristic processing of molecules as chemical graphs which are decomposed into their component subgraphs in order to reveal embedded substructural features, pharmacophores, which may play an important role in dictating the activity of a molecule. Common topological features among the subgraphs are represented as distance-based vector descriptors. These descriptors are then statistically ordered and a set of hierarchical rules is developed that can be used to explain the activities of the analyzed compounds as well as predict the activities of new compounds. Both qualitative and semi-quantitative conclusions regarding the structure-activity relationship are possible, depending on the nature of the original data. The validity of the methodology is demonstrated by its application to experimental data. The analysis of four vastly different data bases, and the results obtained, are presented in detail. In addition, formal validation is presented which involves randomization of the original data sets followed by the application of the t-statistic in order to establish the statistical significance of the descriptors employed by the methodology.
n/a n/a (Advisor)
234 p.
graph theory-based 'expert system' methodology structure-activity studies

Recommended Citations

Citations

  • Henderson, R. V. (1992). A graph theory-based 'expert system' methodology for structure-activity studies [Doctoral dissertation, Case Western Reserve University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=case1056048337

    APA Style (7th edition)

  • Henderson, Robert. A graph theory-based 'expert system' methodology for structure-activity studies. 1992. Case Western Reserve University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=case1056048337.

    MLA Style (8th edition)

  • Henderson, Robert. "A graph theory-based 'expert system' methodology for structure-activity studies." Doctoral dissertation, Case Western Reserve University, 1992. http://rave.ohiolink.edu/etdc/view?acc_num=case1056048337

    Chicago Manual of Style (17th edition)

case1056048337
879
© 1992, all rights reserved.
This open access ETD is published by Case Western Reserve University School of Graduate Studies and OhioLINK.