Abstract
Due to development of Computational Chemistry, rich information on various molecules can be easily obtained by electronic-structure calculations. In order to use the computed results efficiently, it is necessary to store the data in well-organized structure. In the present study, we make a well-organized electronic-structure database by which one can search molecules on the basis of their electronic characteristics. The database is also designed to accumulate the knowledge information about molecules that are taken from the Internet and electronic data files from scientific literatures. In this work, we show demonstration of using our database system to classify cancer-related molecules stored in the database. In this application, quantum chemical similarity is referred to for classification, and a clustering method in statistics is applied. Herein we apply eight electronic descriptors such as UV/vis spectrum, IR spectrum, the HOMO-LUMO gap and so on. It is shown that the cancer-related molecules including anticancer agents and carcinogens are reasonably classified on the basis of the electronic descriptors.
