Abstract
This paper is devoted to analyzing numerical optimization methods for solving the problem of molecular docking. Some additional requirements for optimization methods that take into account certain architectural features of graphics processing units (GPUs) have been formulated. A promising optimization method for use on graphics processors has been selected, its implementation is described, and its efficiency and accuracy have been estimated.
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Original Russian Text © M.A. Farkov, A.I. Legalov, 2014, published in Modelirovanie i Analiz Informatsionnykh Sistem, 2014, Vol. 21, No. 5, pp. 93–101.
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Farkov, M.A., Legalov, A.I. Application of numerical optimization methods to molecular docking on graphics processing units. Aut. Control Comp. Sci. 50, 471–476 (2016). https://doi.org/10.3103/S0146411616070051
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DOI: https://doi.org/10.3103/S0146411616070051