Development of electronic structure database of biomolecules and its application to molecular similarity study

Abstract

We developed an electronic-structure database in which numerical data of electronic structure calculations of medicinal biomolecules were stored. Some computational tools for applications were developed and implemented as a set of programs. The database was applied to evaluate molecular similarity. In the present study, several electronic descriptors were newly introduced. Through the applications, usefulness and improvements of the database and analysis tools are discussed.