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Cover for Global structural similarity in chemical compounds
dc.creatoren
dc.date.accessioned2012-02-10T16:10:51Zen
dc.date.available2012-02-10T16:10:51Zen
dc.date.created2010en
dc.date.issueden
dc.identifier.otherAPT-BAG: georgetown.edu.10822_552964.tar;APT-ETAG: 1978b01026a62276f55bd2a0f59e7186en
dc.identifier.urien
dc.descriptionThesis (M.S.)--Georgetown University, 2010.; Includes bibliographical references.; Text (Electronic thesis) in PDF format. Quantitative Structure-Activity Relationship studies are a field of work in biochemistry that seeks to provide an empirical, semi-empirical or theoretical basis for estimating the physiochemical properties of chemical compounds. Knowledge of these properties allows scientists to predict aspects of a compound's behavior without extensive experimentation beforehand, making these methods valuable for several applicative domains. We approach structure-activity relationships from a computational prospective, by using a simple structural encoding method. We produce an algorithm that compares the resulting graph-like representations of chemical compounds, and investigate whether global structure, rather than "local" features of molecules, can be used to infer bio-chemical activity. Our results confirm that we can do this for thermodynamic properties with accuracy comparable to well established methods, and that global structural similarity between compounds seem to hold for more intricate, biological behaviors.en
dc.formatapplication/pdfen
dc.languageengen
dc.publisherGeorgetown Universityen
dc.sourceDept. of Computer Science, Masters dissertations, 2010.en
dc.subjectComputer Science; Biology, Bioinformatics; Applied Mathematicsen
dc.titleGlobal structural similarity in chemical compoundsen
dc.typethesisen


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