A Parallel Systematic-Monte Carlo Algorithm for Exploring Conformational Space

Author(s): Yasset Perez-Riverol, Roberto Vera, Yuliet Mazola, Alexis Musacchio

Journal Name: Current Topics in Medicinal Chemistry

Volume 12 , Issue 16 , 2012

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Computational algorithms to explore the conformational space of small molecules are complex and computer demand field in chemoinformatics. In this paper a hybrid algorithm to explore the conformational space of organic molecules is presented. This hybrid algorithm is based in a systematic search approach combined with a Monte Carlo based method in order to obtain an ensemble of low-energy conformations simulating the flexibility of small chemical compounds. The Monte Carlo method uses the Metropolis criterion to accept or reject a conformation through an in-house implementation of the MMFF94s force field to calculate the conformational energy. The parallel design of this algorithm, based on the message passing interface (MPI) paradigm, was implemented. The results showed a performance increase in the terms of speed and efficiency.

Keywords: Parallel programming, chemoinformatics, conformational search, molecular docking, virtual screening, Monte Carlo based method, message passing interface (MPI) paradigm, efficiency

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Article Details

Year: 2012
Published on: 13 November, 2012
Page: [1790 - 1796]
Pages: 7
DOI: 10.2174/1568026611209061790

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