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SPEDRE: a web server for estimating rate parameters for cell signaling dynamics in data-rich environments

机译:SPEDRE:一种Web服务器用于估计数据丰富环境中小区信令动态的速率参数

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摘要

Cell signaling pathways and metabolic networks are often modeled using ordinary differential equations (ODEs) to represent the production/consumption of molecular species over time. Regardless whether a model is built de novo or adapted from previous models, there is a need to estimate kinetic rate constants based on time-series experimental measurements of molecular abundance. For data-rich cases such as proteomic measurements of all species, spline-based parameter estimation algorithms have been developed to avoid solving all the ODEs explicitly. We report the development of a web server for a spline-based method. Systematic Parameter Estimation for Data-Rich Environments (SPEDRE) estimates reaction rates for biochemical networks. As input, it takes the connectivity of the network and the concentrations of the molecular species at discrete time points. SPEDRE is intended for large sparse networks, such as signaling cascades with many proteins but few reactions per protein. If data are available for all species in the network, it provides global coverage of the parameter space, at low resolution and with approximate accuracy. The output is an optimized value for each reaction rate parameter, accompanied by a range and bin plot. SPEDRE uses tools from COPASI for pre-processing and post-processing. SPEDRE is a free service at .
机译:通常使用常微分方程(ODE)对细胞信号通路和代谢网络进行建模,以表示随时间推移分子种类的产生/消耗。无论是从头开始构建模型,还是从以前的模型改编而来的模型,都需要根据分子丰度的时间序列实验测量来估算动力学速率常数。对于数据丰富的情况,例如所有物种的蛋白质组学测量,已经开发了基于样条的参数估计算法,以避免显式求解所有ODE。我们报告了基于样条方法的Web服务器的开发。数据丰富环境的系统参数估计(SPEDRE)估计生化网络的反应速率。作为输入,它需要网络的连通性以及离散时间点上分子种类的浓度。 SPEDRE适用于大型稀疏网络,例如具有许多蛋白质但每个蛋白质反应很少的信号级联。如果网络中所有物种的数据均可用,它将以低分辨率和近似精度提供参数空间的全局覆盖。输出是每个反应速率参数的最佳值,并附带一个范围和箱图。 SPEDRE使用COPASI的工具进行预处理和后处理。 SPEDRE是的免费服务。

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