Problem-oriented software package for the numerical solution and research of structural bioinformatics problems using stochastic optimization methods

Abstract

In this paper presented problem-oriented software package for performing computational experiments in structural bioinformatics problems: protein structure prediction and peptide-protein docking. These problemsare formulated as continuous global optimization tasks. The primary purpose of the presented software package is to provide functionality for performing computational experiments using various stochastic optimization methods. To perform experiments for the selected task the objective function and search space are provided for user. In this work the software packagefunctionality, implementation features and the results of various experimentsare presented. The software is written in C++ and provides the possibility ofusing parallel computing using OpenMP technology. The presented package is open source software that stored in the GitHub repositories.