Abstract
BackgroundThe size and complexity of published biochemical network reconstructions are steadily increasing, expanding the potential scale of derived computational models. However, the construction of large biochemical network models is a laborious and error-prone task. Automated methods have simplified the network reconstruction process, but building kinetic models for these systems is still a manually intensive task. Appropriate kinetic equations, based upon reaction rate laws, must be constructed and parameterized for each reaction. The complex test-and-evaluation cycles that can be involved during kinetic model construction would thus benefit from automated methods for rate law assignment.ResultsWe present a high-throughput algorithm to automatically suggest and create suitable rate laws based upon reaction type according to several criteria. The criteria for choices made by the algorithm can be influenced in order to assign the desired type of rate law to each reaction. This algorithm is implemented in the software package SBMLsqueezer 2. In addition, this program contains an integrated connection to the kinetics database SABIO-RK to obtain experimentally-derived rate laws when desired.ConclusionsThe described approach fills a heretofore absent niche in workflows for large-scale biochemical kinetic model construction. In several applications the algorithm has already been demonstrated to be useful and scalable. SBMLsqueezer is platform independent and can be used as a stand-alone package, as an integrated plugin, or through a web interface, enabling flexible solutions and use-case scenarios.Electronic supplementary materialThe online version of this article (doi:10.1186/s12918-015-0212-9) contains supplementary material, which is available to authorized users.
Highlights
The size and complexity of published biochemical network reconstructions are steadily increasing, expanding the potential scale of derived computational models
We introduce SBMLsqueezer 2, a software package designed for rapid, consistent prototyping of large-scale biochemical kinetic models
Rate law creation Applying a rate law to the reaction means that the algorithm has to construct an abstract syntax tree, which symbolically represents the kinetic equation for the reaction
Summary
We present a high-throughput algorithm to automatically suggest and create suitable rate laws based upon reaction type according to several criteria. The criteria for choices made by the algorithm can be influenced in order to assign the desired type of rate law to each reaction. This algorithm is implemented in the software package SBMLsqueezer 2. This program contains an integrated connection to the kinetics database SABIO-RK to obtain experimentally-derived rate laws when desired
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