Development of a school-wide compound database: for interlaboratory collaboration

Abstract

The computational representations of chemical structures and the structure searching techniques are the basic methodologies of cheminformatics and have eagerly been studied since 1950?s. Based on these techniques, many organizations maintain the databases of their own compounds. In case of university, however, there seldom hold the organization-wide compound databases. This would be because the laboratories are basically independently managed and there are little needs for a organization-wide compound management. Currently, school-wide research collaboration project for lead finding and optimization is undertaken in our school and then the school-wide compound database is required. The requirements of the database will be differ from ones in pharmaceutical firms. We have developed a prototype database to determine the requisites of the compound databases used in the university. The prototype is developed using ChemAxon?s JChem 5.0.3 (2008), MySQL 5.0, and Apache Tomcat 5.0. The current status of the prototype database and the future plans will be presented.