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

Bibliographic Details
Main Author:	Henderson, Robert Vann
Language:	English
Published:	Case Western Reserve University School of Graduate Studies / OhioLINK 1992
Subjects:	graph theory-based 'expert system' methodology structure-activity studies
Online Access:	http://rave.ohiolink.edu/etdc/view?acc_num=case1056048337

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spelling	ndltd-OhioLink-oai-etd.ohiolink.edu-case10560483372021-08-03T05:30:45Z A graph theory-based 'expert system' methodology for structure-activity studies Henderson, Robert Vann graph theory-based 'expert system' methodology structure-activity studies 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. 1992 English text Case Western Reserve University School of Graduate Studies / OhioLINK http://rave.ohiolink.edu/etdc/view?acc_num=case1056048337 http://rave.ohiolink.edu/etdc/view?acc_num=case1056048337 unrestricted This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws.
collection	NDLTD
language	English
sources	NDLTD
topic	graph theory-based 'expert system' methodology structure-activity studies
spellingShingle	graph theory-based 'expert system' methodology structure-activity studies Henderson, Robert Vann A graph theory-based 'expert system' methodology for structure-activity studies
author	Henderson, Robert Vann
author_facet	Henderson, Robert Vann
author_sort	Henderson, Robert Vann
title	A graph theory-based 'expert system' methodology for structure-activity studies
title_short	A graph theory-based 'expert system' methodology for structure-activity studies
title_full	A graph theory-based 'expert system' methodology for structure-activity studies
title_fullStr	A graph theory-based 'expert system' methodology for structure-activity studies
title_full_unstemmed	A graph theory-based 'expert system' methodology for structure-activity studies
title_sort	graph theory-based 'expert system' methodology for structure-activity studies
publisher	Case Western Reserve University School of Graduate Studies / OhioLINK
publishDate	1992
url	http://rave.ohiolink.edu/etdc/view?acc_num=case1056048337
work_keys_str_mv	AT hendersonrobertvann agraphtheorybasedexpertsystemmethodologyforstructureactivitystudies AT hendersonrobertvann graphtheorybasedexpertsystemmethodologyforstructureactivitystudies
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A graph theory-based 'expert system' methodology for structure-activity studies

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