Local functional descriptors for surface comparison based binding prediction.

ABSTRACT:

Background

Molecular recognition in proteins occurs due to appropriate arrangements of physical, chemical, and geometric properties of an atomic surface. Similar surface regions should create similar binding interfaces. Effective methods for comparing surface regions can be used in identifying similar regions, and to predict interactions without regard to the underlying structural scaffold that creates the surface.

Results

We present a new descriptor for protein functional surfaces and algorithms for using these descriptors to compare protein surface regions to identify ligand binding interfaces. Our approach uses descriptors of local regions of the surface, and assembles collections of matches to compare larger regions. Our approach uses a variety of physical, chemical, and

SUBMITTER: Cipriano GM 

PROVIDER: S-EPMC3585919 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature