462 Int. J. Bioinformatics Research and Applications, Vol. 9, No. 5, 2013
An interval-based algorithm to represent
conformational states of experimentally
determined polypeptide templates and fast
prediction of approximated 3D protein structures
Márcio Dorn
LABIO, PPGCC, Faculdade de Informática,
Pontifícia Universidade Católica do Rio Grande do Sul,
Av. Ipiranga, 6681,
Prédio 32, Sala 602
90619-900 – Porto Alegre – RS – Brasil
and
Institute of Informatics,
Federal University of Rio Grande do Sul,
Av. Bento Gonçalves 9500,
Prédio 67, Sala 202
91501-970 – Porto Alegre – RS – Brasil
E-mail: marcio.dorn@acm.org
Osmar Norberto de Souza
∗
LABIO, PPGCC, Faculdade de Informática,
Pontifícia UniversidadeCatólica do Rio Grande do Sul,
Av. Ipiranga, 6681,
Prédio 32, Sala 602
90619-900 – Porto Alegre – RS – Brasil
E-mail: osmar.norberto@pucrs.br
*Corresponding author
Abstract: Predicting the three-dimensional (3-D) structure of a protein
that has no templates in the Protein Data Bank (PDB) is a very
hard, still an impossible task. Computational prediction methods have
been developed during the last years, but the problem still remains
challenging. In this paper we present a new strategy based on Interval
Arithmetic to store structural information obtained from experimental
protein templates and predict native-like approximate three-dimensional
structures of proteins. Our objective is to perform the prediction in a
very fast manner and predict native-like structures that can be used as
starting point structures to ab initio methods. We illustrate the efficacy
of our method in five case studies of polypeptides.
Keywords: structural bioinformatics; 3-D protein structure prediction;
interval arithmetic; pattern recognition; data mining.
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