SiteSeeker: an Algorithm to Identify Ligand Binding Sites in Proteins on a Genome Scale

In the post-genome area, identification and characterization of ligand binding sites of proteins play increasing roles for drug discovery. Ligand binding site annotation may be used to identify and validate drug targets, to prioritize and optimize drug lead, to rationalize small molecule screening and docking, to guide medical chemistry effort to design druggable molecules, and to evaluate ADMET properties of preclinical drugs computationally. Therefore, a sensitive and robust algorithm that can identify and characterize the ligand binding site in the protein on a genome scale will be extremely valuable in chemical genomics studies and thus provides drug discovery processes with vital information.