Type of Document Dissertation Author Wang, Hao Author's Email Address wanghaoc@yahoo.com URN etd-04232007-094520 Title Design of a Structure Search Engine for Chemical Compound Database Degree Ph.D. Department Computer Science Advisory Committee
Advisor Name Title Robert W. Harrison Committee Chair Irene Weber Committee Member Raj Sunderraman Committee Member Yanqing Zhang Committee Member Keywords
- Search engine
- chemical compound
- compound database
- substructure comparison
- compound representation
Date of Defense 2007-02-23 Availability unrestricted Abstract The search for structural fragments (substructures) of compounds is veryimportant in medicinal chemistry, QSAR, spectroscopy, and many other fields. In the last
decade, with the development of hardware and evolution of database technologies, more
and more chemical compound database applications have been developed along with
interfaces of searching for targets based on user input. Due to the algorithmic complexity
of structure comparison, essentially a graph isomorphism problem, the current
applications mainly work by the approximation of the comparison problem based on
certain chemical perceptions and their search interfaces are often e-mail based. The
procedure of approximation usually invokes subjective assumption. Therefore, the
accuracy of the search is undermined, which may not be acceptable for researchers
because in a time-consuming drug design, accuracy is always the first priority. In this
dissertation, a design of a search engine for chemical compound database is presented.The design focuses on providing a solution to develop an accurate and fast search engine
without sacrificing performance. The solution is comprehensive in a way that a series of
related problems were addressed throughout the dissertation with proposed methods.
Based on the design, a flexible computing model working for compound search engine
can be established and the model can be easily applied to other applications as well. To
verify the solution in a practical manner, an implementation based on the presented
solution was developed. The implementation clarifies the coupling between theoretic
design and technique development. In addition, a workable implementation can be
deployed to test the efficiency and effectiveness of the design under variant of
experimental data.
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