SMAP-WS: a parallel web service for structural proteome-wide ligand-binding site comparison.

ABSTRACT: The proteome-wide characterization and analysis of protein ligand-binding sites and their interactions with ligands can provide pivotal information in understanding the structure, function and evolution of proteins and for designing safe and efficient therapeutics. The SMAP web service (SMAP-WS) meets this need through parallel computations designed for 3D ligand-binding site comparison and similarity searching on a structural proteome scale. SMAP-WS implements a shape descriptor (the Geometric Potential) that characterizes both local and global topological properties of the protein structure and which can be used to predict the likely ligand-binding pocket [Xie,L. and Bourne,P.E. (2007) A robust and efficient algorithm for the shape description of protein structures and its application in

SUBMITTER: Ren J 

PROVIDER: S-EPMC2896174 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature