Background: This paper provides a simple and rapid method for a protein-clustering strategy. The basic idea implemented here is to use computational geometry methods to predict and characterize ligand-binding pockets of a given protein structure. In addition to geometrical characteristics of the protein structure, we consider some simple biochemical properties that help recognize the best candidates for pockets in a protein's active site. Results: Our results are shown to produce good agreement with known empirical results. Conclusions: The method presented in this paper is a low-cost rapid computational method that could be used to classify proteins and other biomolecules, and furthermore could be useful in reducing the cost and time of drug discovery. © 2014 Saberi Fathi and Tuszynski; licensee BioMed Central Ltd.
Saberi Fathi, S. M., & Tuszynski, J. A. (2014). A simple method for finding a protein’s ligand-binding pockets. BMC Structural Biology, 14(1). https://doi.org/10.1186/1472-6807-14-18