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论文类型：期刊论文

发表时间：2016-11-01

发表刊物：IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS

收录刊物：SCIE、EI

卷号：13

期号：6

页面范围：1142-1154

ISSN号：1545-5963

关键字：Metabolic network; parameter estimation; Kriging model; single-dimensional optimization; dynamic coordinate perturbation

摘要：The metabolic network model allows for an in-depth insight into the molecular mechanism of a particular organism. Because most parameters of the metabolic network cannot be directly measured, they must be estimated by using optimization algorithms. However, three characteristics of the metabolic network model, i.e., high nonlinearity, large amount parameters, and huge variation scopes of parameters, restrict the application of many traditional optimization algorithms. As a result, there is a growing demand to develop efficient optimization approaches to address this complex problem. In this paper, a Kriging-based algorithm aiming at parameter estimation is presented for constructing the metabolic networks. In the algorithm, a new infill sampling criterion, named expected improvement and mutual information (EI&MI), is adopted to improve the modeling accuracy by selecting multiple new sample points at each cycle, and the domain decomposition strategy based on the principal component analysis is introduced to save computing time. Meanwhile, the convergence speed is accelerated by combining a single-dimensional optimization method with the dynamic coordinate perturbation strategy when determining the new sample points. Finally, the algorithm is applied to the arachidonic acid metabolic network to estimate its parameters. The obtained results demonstrate the effectiveness of the proposed algorithm in getting precise parameter values under a limited number of iterations.