Study for 3D description of multiple conformational space

Abstract

Our conformational space search method, CONFLEX can efficiently produce large numbers of lower energy conformers of a given chemical structure. To find a particular quantity of interest, for example, structural relationships between the lower energy minima, flexibility of ligand conformations, special distributions of functional groups, and etc., one or some of clustering techniques are often used. However, when one would like to better understand how these conformers found by CONFLEX are related to chemically-important property of the molecule, the current visualization techniques to represent the complicated conformational space might be able to give us only too poor understandings. We introduce here our recent attempts on development of new visualization technique for more understandable conformational networks which are three-dimensionally expanded on a sphere.