BioShell-Threading: versatile Monte Carlo package for protein 3D threading

• Published in: BMC bioinformatics Vol. 15; no. 1; p. 22
• Main Authors: Gniewek, Pawel, Kolinski, Andrzej, Kloczkowski, Andrzej, Gront, Dominik
• Format: Journal Article
• Language: English
• Published: London BioMed Central 20.01.2014; BioMed Central Ltd
• Subjects: Academic libraries; Algorithms; Alignment; Amino Acid Sequence; Bioinformatics; Biomedical and Life Sciences; Colleges & universities; Computational Biology; Computational Biology/Bioinformatics; Computer Appl. in Life Sciences; Computer programs; Computer Simulation; Java; Life Sciences; Mathematical models; Methods; Microarrays; Models, Molecular; Monte Carlo Method; Monte Carlo methods; Packages; Programming languages; Proteins; Proteins - chemistry; Query processing; Sequence Alignment - methods; Sequence Analysis, Protein - methods; Software; Structural analysis; Sequence Profile; Protein Structure Prediction; Structural Alignment; Monte Carlo; Template Structure
• ISSN: 1471-2105; 1471-2105
• DOI: 10.1186/1471-2105-15-22

Background The comparative modeling approach to protein structure prediction inherently relies on a template structure. Before building a model such a template protein has to be found and aligned with the query sequence. Any error made on this stage may dramatically affects the quality of result. There is a need, therefore, to develop accurate and sensitive alignment protocols. Results BioShell threading software is a versatile tool for aligning protein structures, protein sequences or sequence profiles and query sequences to a template structures. The software is also capable of sub-optimal alignment generation. It can be executed as an application from the UNIX command line, or as a set of Java classes called from a script or a Java application. The implemented Monte Carlo search engine greatly facilitates the development and benchmarking of new alignment scoring schemes even when the functions exhibit non-deterministic polynomial-time complexity. Conclusions Numerical experiments indicate that the new threading application offers template detection abilities and provides much better alignments than other methods. The package along with documentation and examples is available at: http://bioshell.pl/threading3d .