Dataset Information

Multi-state modeling of biomolecules.

ABSTRACT: Multi-state modeling of biomolecules refers to a series of techniques used to represent and compute the behavior of biological molecules or complexes that can adopt a large number of possible functional states. Biological signaling systems often rely on complexes of biological macromolecules that can undergo several functionally significant modifications that are mutually compatible. Thus, they can exist in a very large number of functionally different states. Modeling such multi-state systems poses two problems: the problem of how to describe and specify a multi-state system (the "specification problem") and the problem of how to use a computer to simulate the progress of the system over time (the "computation problem"). To address the specification problem, modelers have in recent years moved away from explicit specification of all possible states and towards rule-based formalisms that allow for implicit model specification, including the ?-calculus, BioNetGen, the Allosteric Network Compiler, and others. To tackle the computation problem, they have turned to particle-based methods that have in many cases proved more computationally efficient than population-based methods based on ordinary differential equations, partial differential equations, or the Gillespie stochastic simulation algorithm. Given current computing technology, particle-based methods are sometimes the only possible option. Particle-based simulators fall into two further categories: nonspatial simulators, such as StochSim, DYNSTOC, RuleMonkey, and the Network-Free Stochastic Simulator (NFSim), and spatial simulators, including Meredys, SRSim, and MCell. Modelers can thus choose from a variety of tools, the best choice depending on the particular problem. Development of faster and more powerful methods is ongoing, promising the ability to simulate ever more complex signaling processes in the future.

SUBMITTER: Stefan MI

PROVIDER: S-EPMC4201162 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

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Multi-state modeling of biomolecules.

Stefan Melanie I MI Bartol Thomas M TM Sejnowski Terrence J TJ Kennedy Mary B MB

PLoS computational biology 20140925 9

Multi-state modeling of biomolecules refers to a series of techniques used to represent and compute the behavior of biological molecules or complexes that can adopt a large number of possible functional states. Biological signaling systems often rely on complexes of biological macromolecules that can undergo several functionally significant modifications that are mutually compatible. Thus, they can exist in a very large number of functionally different states. Modeling such multi-state systems p ...[more]

PMID: 25254957

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Project description:Correlative species distribution models (SDMs) are increasingly being used to predict suitable insect habitats. There is also much criticism of prediction discrepancies among different SDMs for the same species and the lack of effective communication about SDM prediction uncertainty. In this paper, we undertook a factorial study to investigate the effects of various modeling components (species-training-datasets, predictor variables, dimension-reduction methods, and model types) on the accuracy of SDM predictions, with the aim of identifying sources of discrepancy and uncertainty. We found that model type was the major factor causing variation in species-distribution predictions among the various modeling components tested. We also found that different combinations of modeling components could significantly increase or decrease the performance of a model. This result indicated the importance of keeping modeling components constant for comparing a given SDM result. With all modeling components, constant, machine-learning models seem to outperform other model types. We also found that, on average, the Hierarchical Non-Linear Principal Components Analysis dimension-reduction method improved model performance more than other methods tested. We also found that the widely used confusion-matrix-based model-performance indices such as the area under the receiving operating characteristic curve (AUC), sensitivity, and Kappa do not necessarily help select the best model from a set of models if variation in performance is not large. To conclude, model result discrepancies do not necessarily suggest lack of robustness in correlative modeling as they can also occur due to inappropriate selection of modeling components. In addition, more research on model performance evaluation is required for developing robust and sensitive model evaluation methods. Undertaking multi-scenario species-distribution modeling, where possible, is likely to mitigate errors arising from inappropriate modeling components selection, and provide end users with better information on the resulting model prediction uncertainty.

Dataset Information

Multi-state modeling of biomolecules.

Publications

Multi-state modeling of biomolecules.

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