DESIGN OF A STRUCTURE SEARCH ENGINE FOR CHEMICAL COMPOUND DATABASE ABSTRACT
The search for structural fragments (substructures) of compounds is very important 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 isomorphi 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.
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