Classification of bioisosteres using expanded electronic descriptor

Abstract

Bioisosteres are partial structures that can be replaced without altering the primary activity of a medicine. Bioisosteres are most often classified by chemical structure. Since a chemical structure depends on its electronic structure, it is expected possible to classify the bioisosteres to electronic-structure calculations. In this study, we attempt to classify bioisosteres based on similarity of electronic structures represented by an expanded set of electronic descriptors.