Energy balance for analysis of complex metabolic networks
Energy balance for analysis of complex metabolic networks
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DOI：
10.1016/s0006-3495(02)75150-3
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发表时间：
2002-07-01
影响因子：
3.4
通讯作者：
Qian, H
中科院分区：
文献类型：
--
作者：
Beard, DA;Liang, SC;Qian, H
预测大规模生物化学网络的行为是生物信息学和计算生物学的最大挑战之一。用于预测生物化学网络通量的计算工具被应用于综合和系统生物学、生物信息学和基因组学领域，并有助于药物发现和潜在药物靶点的鉴定。通量平衡分析（FBA）等方法可以解释已知的反应网络的化学计量，同时避免实施详细的反应动力学，是分析大型复杂网络的有前途的工具。在这里，我们介绍了能量平衡分析（EBA）——在这种模拟中执行热力学定律的理论和方法——使结果在物理上更加真实，并揭示了在复杂的大规模系统中运行的调节和控制机制的更大见解。我们证明了EBA消除了与FBA相关的热力学不可行的结果。
Predicting behavior of large-scale biochemical networks represents one of the greatest challenges of bioinformatics and computational biology. Computational tools for predicting fluxes in biochemical networks are applied in the fields of integrated and systems biology, bioinformatics, and genomics, and to aid in drug discovery and identification of potential drug targets. Approaches, such as flux balance analysis (FBA), that account for the known stoichiometry of the reaction network while avoiding implementation of detailed reaction kinetics are promising tools for the analysis of large complex networks. Here we introduce energy balance analysis (EBA)-the theory and methodology for enforcing the laws of thermodynamics in such simulations-making the results more physically realistic and revealing greater insight into the regulatory and control mechanisms operating in complex large-scale systems. We show that EBA eliminates thermodynamically infeasible results associated with FBA.