2015 10th International Conference on P2P, Parallel, Grid, Cloud and Internet Computing (3PGCIC) (2015)
Nov. 4, 2015 to Nov. 6, 2015
The Pocket-Finder algorithm identifies the location of ligand binding sites in a protein and is a fundamental component for a range of applications including molecular docking, de novo drug design and structural identification and comparison of functional sites. In this paper, we propose a parallel version of the Pocket-Finder algorithm. The proposed parallel algorithm uses a geometrical approach to locate favorable binding sites and has been MPI-enabled for parallel execution. The proposed algorithm has been applied on a small test of 15 proteins and 2 proteins complexes. The algorithm gets very interesting results when applied to large proteins.
Proteins, Probes, Atomic measurements, Algorithm design and analysis, Parallel algorithms, Drugs, Complexity theory
M. Mirto and G. Aloisio, "A Parallel Algorithm for the Prediction of Protein Binding Sites," 2015 10th International Conference on P2P, Parallel, Grid, Cloud and Internet Computing (3PGCIC), Krakow, Poland, 2015, pp. 85-91.