Using diffusion distances for flexible molecular shape comparison.

ABSTRACT:

Background

Many molecules are flexible and undergo significant shape deformation as part of their function, and yet most existing molecular shape comparison (MSC) methods treat them as rigid bodies, which may lead to incorrect shape recognition.

Results

In this paper, we present a new shape descriptor, named Diffusion Distance Shape Descriptor (DDSD), for comparing 3D shapes of flexible molecules. The diffusion distance in our work is considered as an average length of paths connecting two landmark points on the molecular shape in a sense of inner distances. The diffusion distance is robust to flexible shape deformation, in particular to topological changes, and it reflects well the molecular structure and deformation without explicit decomposition. Our DDSD is stored as a h

SUBMITTER: Liu YS 

PROVIDER: S-EPMC2949899 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature