PROuST: A Comparison Method of Three-Dimensional Structures of Proteins Using Indexing Techniques

We present a new method for protein structure comparison that combines indexing and dynamic programming (DP). The method is based on simple geometric features of triplets of secondary structures of proteins. These features provide indexes to a hash table that allows fast retrieval of similarity information for a query protein. After the query protein is matched with all proteins in the hash table producing a list of putative similarities, the dynamic programming algorithm is used to align the query protein with each protein of this list. Since the pairwise comparison with DP is applied only to a small subset of proteins and, furthermore, DP re-uses information that is already computed and stored in the hash table, the approach is very fast even when searching the entire PDB. We have done extensive experimentation showing that our approach achieves results of quality comparable to that of other existing approaches but is generally faster.