Skip to main content

2016 | OriginalPaper | Buchkapitel

Reaction-Based Models of Biochemical Networks

verfasst von : Daniela Besozzi

Erschienen in: Pursuit of the Universal

Verlag: Springer International Publishing

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config
loading …

Abstract

Mathematical modeling and computational analyses of biological systems generally pose to modelers questions like: “Which modeling approach is suitable to describe the system we are interested in? Which computational tools do we need to simulate and analyze this system? What kind of predictions the model is expected to give?”. To answer these questions, some general tips are here suggested to choose the proper modeling approach according to the size of the system, the desired level of detail for the system description, the availability of experimental data and the computational costs of the analyses that the model will require. The attention is then focused on the numerous advantages of reaction-based modeling, such as its high level of detail and easy understandability, or the possibility to run both deterministic and stochastic simulations exploiting the same model. Some notes on the computational methods required to analyze reaction-based models, as well as their parallelization on Graphics Processing Units, are finally provided.

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 340 Zeitschriften

aus folgenden Fachgebieten:

  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Versicherung + Risiko




Jetzt Wissensvorsprung sichern!

Literatur
1.
Zurück zum Zitat Bartocci, E., Lió, P.: Computational modeling, formal analysis, and tools for systems biology. PLoS Comput. Biol. 12(1), e1004591 (2016)CrossRef Bartocci, E., Lió, P.: Computational modeling, formal analysis, and tools for systems biology. PLoS Comput. Biol. 12(1), e1004591 (2016)CrossRef
2.
Zurück zum Zitat Wellstead, P., Bullinger, E., Kalamatianos, D., Mason, O., Verwoerd, M.: The rôle of control and system theory in systems biology. Annu. Rev. Control 32(1), 33–47 (2008)CrossRef Wellstead, P., Bullinger, E., Kalamatianos, D., Mason, O., Verwoerd, M.: The rôle of control and system theory in systems biology. Annu. Rev. Control 32(1), 33–47 (2008)CrossRef
3.
Zurück zum Zitat Wolkenhauer, O.: Why model? Front. Physiol. 5(21), 1–5 (2014) Wolkenhauer, O.: Why model? Front. Physiol. 5(21), 1–5 (2014)
4.
Zurück zum Zitat Akhtar, A., Fuchs, E., Mitchison, T., Shaw, R., St Johnston, D., Strasser, A., Taylor, S., Walczak, C., Zerial, M.: A decade of molecular cell biology: achievements and challenges. Nat. Rev. Mol. Cell Biol. 12(10), 669–674 (2011)CrossRef Akhtar, A., Fuchs, E., Mitchison, T., Shaw, R., St Johnston, D., Strasser, A., Taylor, S., Walczak, C., Zerial, M.: A decade of molecular cell biology: achievements and challenges. Nat. Rev. Mol. Cell Biol. 12(10), 669–674 (2011)CrossRef
5.
Zurück zum Zitat Welch, C., Elliott, H., Danuser, G., Hahn, K.: Imaging the coordination of multiple signalling activities in living cells. Nat. Rev. Mol. Cell Biol. 12(11), 749–756 (2011)CrossRef Welch, C., Elliott, H., Danuser, G., Hahn, K.: Imaging the coordination of multiple signalling activities in living cells. Nat. Rev. Mol. Cell Biol. 12(11), 749–756 (2011)CrossRef
6.
Zurück zum Zitat Cvijovic, M., Almquist, J., Hagmar, J., Hohmann, S., Kaltenbach, H.M., Klipp, E., Krantz, M., Mendes, P., Nelander, S., Nielsen, J., Pagnani, A., Przulj, N., Raue, A., Stelling, J., Stoma, S., Tobin, F., Wodke, J.A.H., Zecchina, R., Jirstrand, M.: Bridging the gaps in systems biology. Mol. Genet. Genomics 289(5), 727–734 (2014)CrossRef Cvijovic, M., Almquist, J., Hagmar, J., Hohmann, S., Kaltenbach, H.M., Klipp, E., Krantz, M., Mendes, P., Nelander, S., Nielsen, J., Pagnani, A., Przulj, N., Raue, A., Stelling, J., Stoma, S., Tobin, F., Wodke, J.A.H., Zecchina, R., Jirstrand, M.: Bridging the gaps in systems biology. Mol. Genet. Genomics 289(5), 727–734 (2014)CrossRef
7.
Zurück zum Zitat Gonçalves, E., Bucher, J., Ryll, A., Niklas, J., Mauch, K., Klamt, S., Rocha, M., Saez-Rodriguez, J.: Bridging the layers: towards integration of signal transduction, regulation and metabolism into mathematical models. Mol. Biosyst. 9(7), 1576–1583 (2013)CrossRef Gonçalves, E., Bucher, J., Ryll, A., Niklas, J., Mauch, K., Klamt, S., Rocha, M., Saez-Rodriguez, J.: Bridging the layers: towards integration of signal transduction, regulation and metabolism into mathematical models. Mol. Biosyst. 9(7), 1576–1583 (2013)CrossRef
8.
Zurück zum Zitat Karr, J.R., Sanghvi, J.C., Macklin, D.N., Gutschow, M.V., Jacobs, J.M., Bolival, B., Assad-Garcia, N., Glass, J.I., Covert, M.: A whole-cell computational model predicts phenotype from genotype. Cell 150(2), 389–401 (2012)CrossRef Karr, J.R., Sanghvi, J.C., Macklin, D.N., Gutschow, M.V., Jacobs, J.M., Bolival, B., Assad-Garcia, N., Glass, J.I., Covert, M.: A whole-cell computational model predicts phenotype from genotype. Cell 150(2), 389–401 (2012)CrossRef
9.
Zurück zum Zitat Besozzi, D.: Computational methods in systems biology: case studies and biological insights. In: Petre, I. (ed.) Proceedings of 4th International Workshop on Computational Models for Cell Processes. EPTCS, vol. 116, pp. 3–10 (2013) Besozzi, D.: Computational methods in systems biology: case studies and biological insights. In: Petre, I. (ed.) Proceedings of 4th International Workshop on Computational Models for Cell Processes. EPTCS, vol. 116, pp. 3–10 (2013)
10.
Zurück zum Zitat Amara, F., Colombo, R., Cazzaniga, P., Pescini, D., Csikász-Nagy, A., Muzi Falconi, M., Besozzi, D., Plevani, P.: In vivo and in silico analysis of PCNA ubiquitylation in the activation of the Post Replication Repair pathway in S. cerevisiae. BMC Syst. Biol. 7(24) (2013) Amara, F., Colombo, R., Cazzaniga, P., Pescini, D., Csikász-Nagy, A., Muzi Falconi, M., Besozzi, D., Plevani, P.: In vivo and in silico analysis of PCNA ubiquitylation in the activation of the Post Replication Repair pathway in S. cerevisiae. BMC Syst. Biol. 7(24) (2013)
11.
Zurück zum Zitat Besozzi, D., Cazzaniga, P., Dugo, M., Pescini, D., Mauri, G.: A study on the combined interplay between stochastic fluctuations and the number of flagella in bacterial chemotaxis. EPTCS 6, 47–62 (2009)CrossRef Besozzi, D., Cazzaniga, P., Dugo, M., Pescini, D., Mauri, G.: A study on the combined interplay between stochastic fluctuations and the number of flagella in bacterial chemotaxis. EPTCS 6, 47–62 (2009)CrossRef
12.
Zurück zum Zitat Besozzi, D., Cazzaniga, P., Pescini, D., Mauri, G., Colombo, S., Martegani, E.: The role of feedback control mechanisms on the establishment of oscillatory regimes in the Ras/cAMP/PKA pathway in S. cerevisiae. EURASIP J. Bioinform. Syst. Biol. 1, 10 (2012) Besozzi, D., Cazzaniga, P., Pescini, D., Mauri, G., Colombo, S., Martegani, E.: The role of feedback control mechanisms on the establishment of oscillatory regimes in the Ras/cAMP/PKA pathway in S. cerevisiae. EURASIP J. Bioinform. Syst. Biol. 1, 10 (2012)
13.
Zurück zum Zitat Cazzaniga, P., Nobile, M.S., Besozzi, D., Bellini, M., Mauri, G.: Massive exploration of perturbed conditions of the blood coagulation cascade through GPU parallelization. BioMed Res. Int. (2014). Article ID 863298 Cazzaniga, P., Nobile, M.S., Besozzi, D., Bellini, M., Mauri, G.: Massive exploration of perturbed conditions of the blood coagulation cascade through GPU parallelization. BioMed Res. Int. (2014). Article ID 863298
14.
Zurück zum Zitat Intosalmi, J., Manninen, T., Ruohonen, K., Linne, M.L.: Computational study of noise in a large signal transduction network. BMC Bioinformatics 12(1), 1–12 (2011)CrossRef Intosalmi, J., Manninen, T., Ruohonen, K., Linne, M.L.: Computational study of noise in a large signal transduction network. BMC Bioinformatics 12(1), 1–12 (2011)CrossRef
15.
Zurück zum Zitat Pescini, D., Cazzaniga, P., Besozzi, D., Mauri, G., Amigoni, L., Colombo, S., Martegani, E.: Simulation of the Ras/cAMP/PKA pathway in budding yeast highlights the establishment of stable oscillatory states. Biotechnol. Adv. 30, 99–107 (2012)CrossRef Pescini, D., Cazzaniga, P., Besozzi, D., Mauri, G., Amigoni, L., Colombo, S., Martegani, E.: Simulation of the Ras/cAMP/PKA pathway in budding yeast highlights the establishment of stable oscillatory states. Biotechnol. Adv. 30, 99–107 (2012)CrossRef
16.
Zurück zum Zitat Petre, I., Mizera, A., Hyder, C.L., Meinander, A., Mikhailov, A., Morimoto, R.I., Sistonen, L., Eriksson, J.E., Back, R.J.: A simple mass-action model for the eukaryotic heat shock response and its mathematical validation. Nat. Comput. 10(1), 595–612 (2011)MathSciNetCrossRef Petre, I., Mizera, A., Hyder, C.L., Meinander, A., Mikhailov, A., Morimoto, R.I., Sistonen, L., Eriksson, J.E., Back, R.J.: A simple mass-action model for the eukaryotic heat shock response and its mathematical validation. Nat. Comput. 10(1), 595–612 (2011)MathSciNetCrossRef
17.
Zurück zum Zitat Barabási, A.L., Oltvai, Z.N.: Network biology: understanding the cell’s functional organization. Nat. Rev. Genet. 5(2), 101–113 (2004)CrossRef Barabási, A.L., Oltvai, Z.N.: Network biology: understanding the cell’s functional organization. Nat. Rev. Genet. 5(2), 101–113 (2004)CrossRef
18.
Zurück zum Zitat Bordbar, A., Monk, J.M., King, Z.A., Palsson, B.Ø.: Constraint-based models predict metabolic and associated cellular functions. Nat. Rev. Genet. 15(2), 107–120 (2014)CrossRef Bordbar, A., Monk, J.M., King, Z.A., Palsson, B.Ø.: Constraint-based models predict metabolic and associated cellular functions. Nat. Rev. Genet. 15(2), 107–120 (2014)CrossRef
19.
Zurück zum Zitat Cazzaniga, P., Damiani, C., Besozzi, D., Colombo, R., Nobile, M.S., Gaglio, D., Pescini, D., Molinari, S., Mauri, G., Alberghina, L., Vanoni, M.: Computational strategies for a system-level understanding of metabolism. Metabolites 4(4), 1034–1087 (2014)CrossRef Cazzaniga, P., Damiani, C., Besozzi, D., Colombo, R., Nobile, M.S., Gaglio, D., Pescini, D., Molinari, S., Mauri, G., Alberghina, L., Vanoni, M.: Computational strategies for a system-level understanding of metabolism. Metabolites 4(4), 1034–1087 (2014)CrossRef
20.
Zurück zum Zitat Novère, N.L.: Quantitative and logic modelling of molecular and gene networks. Nat. Rev. Genet. 16(3), 146–158 (2015)CrossRef Novère, N.L.: Quantitative and logic modelling of molecular and gene networks. Nat. Rev. Genet. 16(3), 146–158 (2015)CrossRef
21.
Zurück zum Zitat Morris, M.K., Saez-Rodriguez, J., Sorger, P.K., Lauffenburger, D.A.: Logic-based models for the analysis of cell signaling networks. Biochemistry 49(15), 3216–3224 (2010)CrossRef Morris, M.K., Saez-Rodriguez, J., Sorger, P.K., Lauffenburger, D.A.: Logic-based models for the analysis of cell signaling networks. Biochemistry 49(15), 3216–3224 (2010)CrossRef
22.
Zurück zum Zitat Stelling, J.: Mathematical models in microbial systems biology. Curr. Opin. Microbiol. 7(5), 513–518 (2004)CrossRef Stelling, J.: Mathematical models in microbial systems biology. Curr. Opin. Microbiol. 7(5), 513–518 (2004)CrossRef
23.
Zurück zum Zitat Wilkinson, D.: Stochastic modelling for quantitative description of heterogeneous biological systems. Nat. Rev. Genet. 10(2), 122–133 (2009)MathSciNetCrossRef Wilkinson, D.: Stochastic modelling for quantitative description of heterogeneous biological systems. Nat. Rev. Genet. 10(2), 122–133 (2009)MathSciNetCrossRef
24.
Zurück zum Zitat Iancu, B., Czeizler, E., Czeizler, E., Petre, I.: Quantitative refinement of reaction models. Int. J. Unconv. Comput. 8(5/6), 529–550 (2012)MATH Iancu, B., Czeizler, E., Czeizler, E., Petre, I.: Quantitative refinement of reaction models. Int. J. Unconv. Comput. 8(5/6), 529–550 (2012)MATH
25.
Zurück zum Zitat Gillespie, D.T.: Exact stochastic simulation of coupled chemical reactions. J. Comput. Phys. 81, 2340–2361 (1977) Gillespie, D.T.: Exact stochastic simulation of coupled chemical reactions. J. Comput. Phys. 81, 2340–2361 (1977)
26.
Zurück zum Zitat Gillespie, D.T.: Stochastic simulation of chemical kinetics. Annu. Rev. Phys. Chem. 58, 35–55 (2007)CrossRef Gillespie, D.T.: Stochastic simulation of chemical kinetics. Annu. Rev. Phys. Chem. 58, 35–55 (2007)CrossRef
27.
Zurück zum Zitat Butcher, J.C.: Numerical Methods for Ordinary Differential Equations. John Wiley & Sons, Ltd., Chichester (2003)CrossRefMATH Butcher, J.C.: Numerical Methods for Ordinary Differential Equations. John Wiley & Sons, Ltd., Chichester (2003)CrossRefMATH
28.
Zurück zum Zitat Voit, E.O., Martens, H.A., Omholt, S.W.: 150 years of the mass action law. PLoS Comput. Biol. 11(1), e1004012 (2015)CrossRef Voit, E.O., Martens, H.A., Omholt, S.W.: 150 years of the mass action law. PLoS Comput. Biol. 11(1), e1004012 (2015)CrossRef
29.
Zurück zum Zitat Wolkenhauer, O., Ullah, M., Kolch, W., Cho, K.H.: Modeling and simulation of intracellular dynamics: choosing an appropriate framework. IEEE Trans. Nanobiosci. 3(3), 200–207 (2004)CrossRef Wolkenhauer, O., Ullah, M., Kolch, W., Cho, K.H.: Modeling and simulation of intracellular dynamics: choosing an appropriate framework. IEEE Trans. Nanobiosci. 3(3), 200–207 (2004)CrossRef
30.
Zurück zum Zitat Aldridge, B.B., Burke, J.M., Lauffenburger, D.A., Sorger, P.K.: Physicochemical modelling of cell signalling pathways. Nat. Cell Biol. 8, 1195–1203 (2006)CrossRef Aldridge, B.B., Burke, J.M., Lauffenburger, D.A., Sorger, P.K.: Physicochemical modelling of cell signalling pathways. Nat. Cell Biol. 8, 1195–1203 (2006)CrossRef
31.
Zurück zum Zitat Chou, I.C., Voit, E.O.: Recent developments in parameter estimation and structure identification of biochemical and genomic systems. Math. Biosci. 219(2), 57–83 (2009)MathSciNetCrossRefMATH Chou, I.C., Voit, E.O.: Recent developments in parameter estimation and structure identification of biochemical and genomic systems. Math. Biosci. 219(2), 57–83 (2009)MathSciNetCrossRefMATH
32.
Zurück zum Zitat Demattè, L., Prandi, D.: GPU computing for systems biology. Brief Bioinform. 11(3), 323–333 (2010)CrossRef Demattè, L., Prandi, D.: GPU computing for systems biology. Brief Bioinform. 11(3), 323–333 (2010)CrossRef
33.
Zurück zum Zitat Harvey, M.J., De Fabritiis, G.: A survey of computational molecular science using graphics processing units. WIREs Comput. Mol. Sci. 2(5), 734–742 (2012)CrossRef Harvey, M.J., De Fabritiis, G.: A survey of computational molecular science using graphics processing units. WIREs Comput. Mol. Sci. 2(5), 734–742 (2012)CrossRef
34.
Zurück zum Zitat Nobile, M.S., Cazzaniga, P., Besozzi, D., Pescini, D., Mauri, G.: cuTauLeaping: a GPU-powered tau-leaping stochastic simulator for massive parallel analyses of biological systems. PLoS ONE 9(3), e91963 (2014)CrossRef Nobile, M.S., Cazzaniga, P., Besozzi, D., Pescini, D., Mauri, G.: cuTauLeaping: a GPU-powered tau-leaping stochastic simulator for massive parallel analyses of biological systems. PLoS ONE 9(3), e91963 (2014)CrossRef
35.
Zurück zum Zitat Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G.: GPU-accelerated simulations of mass-action kinetics models with cupSODA. J. Supercomput. 69(1), 17–24 (2014)CrossRef Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G.: GPU-accelerated simulations of mass-action kinetics models with cupSODA. J. Supercomput. 69(1), 17–24 (2014)CrossRef
36.
Zurück zum Zitat Dräger, A., Kronfeld, M., Ziller, M.J., Supper, J., Planatscher, H., Magnus, J.B.: Modeling metabolic networks in C. glutamicum: a comparison of rate laws in combination with various parameter optimization strategies. BMC Syst. Biol. 3(5) (2009) Dräger, A., Kronfeld, M., Ziller, M.J., Supper, J., Planatscher, H., Magnus, J.B.: Modeling metabolic networks in C. glutamicum: a comparison of rate laws in combination with various parameter optimization strategies. BMC Syst. Biol. 3(5) (2009)
37.
Zurück zum Zitat Moles, C.G., Mendes, P., Banga, J.R.: Parameter estimation in biochemical pathways: a comparison of global optimization methods. Genome Res. 13(11), 2467–2474 (2003)CrossRef Moles, C.G., Mendes, P., Banga, J.R.: Parameter estimation in biochemical pathways: a comparison of global optimization methods. Genome Res. 13(11), 2467–2474 (2003)CrossRef
38.
Zurück zum Zitat Nobile, M.S., Besozzi, D., Cazzaniga, P., Pescini, D., Mauri, G.: Reverse engineering of kinetic reaction networks by means of Cartesian genetic programming and particle swarm optimization. In: 2013 IEEE Congress on Evolutionary Computation, vol. 1, pp. 1594–1601. IEEE (2013) Nobile, M.S., Besozzi, D., Cazzaniga, P., Pescini, D., Mauri, G.: Reverse engineering of kinetic reaction networks by means of Cartesian genetic programming and particle swarm optimization. In: 2013 IEEE Congress on Evolutionary Computation, vol. 1, pp. 1594–1601. IEEE (2013)
39.
Zurück zum Zitat Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G., Pescini, D.: A GPU-based multi-swarm PSO method for parameter estimation in stochastic biological systems exploiting discrete-time target series. In: Giacobini, M., Vanneschi, L., Bush, W.S. (eds.) EvoBIO 2012. LNCS, vol. 7246, pp. 74–85. Springer, Heidelberg (2012)CrossRef Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G., Pescini, D.: A GPU-based multi-swarm PSO method for parameter estimation in stochastic biological systems exploiting discrete-time target series. In: Giacobini, M., Vanneschi, L., Bush, W.S. (eds.) EvoBIO 2012. LNCS, vol. 7246, pp. 74–85. Springer, Heidelberg (2012)CrossRef
40.
Zurück zum Zitat Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G., Pescini, D.: Estimating reaction constants in stochastic biological systems with a multi-swarm PSO running on GPUs. In: Soule, T. (ed.) Proceedings of 14th International Conference on Genetic and Evolutionary Computation Conference Companion, GECCO Companion 2012, pp. 1421–1422. ACM (2012) Nobile, M.S., Besozzi, D., Cazzaniga, P., Mauri, G., Pescini, D.: Estimating reaction constants in stochastic biological systems with a multi-swarm PSO running on GPUs. In: Soule, T. (ed.) Proceedings of 14th International Conference on Genetic and Evolutionary Computation Conference Companion, GECCO Companion 2012, pp. 1421–1422. ACM (2012)
41.
Zurück zum Zitat Nobile, M.S., Pasi, G., Cazzaniga, P., Besozzi, D., Colombo, R., Mauri, G.: Proactive particles in swarm optimization: a self-tuning algorithm based on fuzzy logic. In: Proceedings of IEEE International Conference on Fuzzy Systems (FUZZ-IEEE), pp. 1–8 (2015) Nobile, M.S., Pasi, G., Cazzaniga, P., Besozzi, D., Colombo, R., Mauri, G.: Proactive particles in swarm optimization: a self-tuning algorithm based on fuzzy logic. In: Proceedings of IEEE International Conference on Fuzzy Systems (FUZZ-IEEE), pp. 1–8 (2015)
42.
Zurück zum Zitat Cazzaniga, P., Nobile, M.S., Besozzi, D.: The impact of particles initialization in PSO: parameter estimation as a case in point. In: IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB), pp. 1–8 (2015) Cazzaniga, P., Nobile, M.S., Besozzi, D.: The impact of particles initialization in PSO: parameter estimation as a case in point. In: IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB), pp. 1–8 (2015)
Metadaten
Titel
Reaction-Based Models of Biochemical Networks
verfasst von
Daniela Besozzi
Copyright-Jahr
2016
DOI
https://doi.org/10.1007/978-3-319-40189-8_3