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Tools and Methods for Improved Result Reproducibility in Systems Biology (SEMS) Department of Systems Biology and Bioinformatics University of Rostock Dagmar Waltemath , Martin Scharm, Ron Henkel, Olaf Wolkenhauer e:Bio Kick-Off Meeting, 23-25 September 2013, Mainz 24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 1

e:Bio Kick-Off Meeting, SEMS

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Page 1: e:Bio Kick-Off Meeting, SEMS

Tools and Methods for Improved Result Reproducibility in

Systems Biology (SEMS)

Department of Systems Biology and Bioinformatics

University of Rostock

Dagmar Waltemath, Martin Scharm, Ron Henkel, Olaf Wolkenhauer

e:Bio Kick-Off Meeting, 23-25 September 2013, Mainz

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 1

Page 2: e:Bio Kick-Off Meeting, SEMS

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 2

Page 3: e:Bio Kick-Off Meeting, SEMS

Reuse existing models.

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Models

Annotation

+ 140.811 derived models

(Models in BioModels Database; Figure courtesy Ron Henkel)

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 3

Page 4: e:Bio Kick-Off Meeting, SEMS

Reproduce published results.

“[..] in Biomodels database the model BIOMD0000000139 and

BIOMD0000000140 are two different models and they are supposed to show

different results. Unfortunately simulating them [..] gives same result for

both the models. [..] “ (Quote: arvin mer on sbml-discuss)

(Figures produced in COPASI)

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 4

Page 5: e:Bio Kick-Off Meeting, SEMS

SEMS – Improving result reproducibility

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 5

"Quantitative models will be only as useful as

their access and reuse is easy for all scientists”

(Nicolas Le Novère, 2006)

Page 6: e:Bio Kick-Off Meeting, SEMS

Standard representation formats

(Fig. adapted from: Courtot, Waltemath et al. Nature MSB, 2011)

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 6

Page 7: e:Bio Kick-Off Meeting, SEMS

Standard representation formats

NuML

SBRML

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 7

(Fig. adapted from: Courtot, Waltemath et al. Nature MSB, 2011)

Page 8: e:Bio Kick-Off Meeting, SEMS

Standard representation formats

MAMO

NuML

SBRML

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 8

(Fig. adapted from: Courtot, Waltemath et al. Nature MSB, 2011)

Page 9: e:Bio Kick-Off Meeting, SEMS

Data links

MAMO

NuML

SBRML

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 9

(Fig. adapted from: Courtot, Waltemath et al. Nature MSB, 2011)

Page 10: e:Bio Kick-Off Meeting, SEMS

Data links

MAMO

NuML

SBRML

(Fig. adapted from: Courtot, Waltemath et al. Nature MSB, 2011)

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 10

Page 11: e:Bio Kick-Off Meeting, SEMS

Project goals

1. Specify and establish a standard for the description of

simulation experiments (SED-ML) Waltemath et al. BMC Sys Biol (2011)

2. Develop methods for simulation management with focus on

model provenance Waltemath et al. Bioinformatics (2013)

3. Establish links between model-related data on storage level Henkel et al. INFORMATIK2012 (2012)

4. Promote reproducible science

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 11

Page 12: e:Bio Kick-Off Meeting, SEMS

Standard representation of simulation experiments

http://sed-ml.org/

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 12

Page 13: e:Bio Kick-Off Meeting, SEMS

Model provenance

(Figure courtesy Martin Scharm)

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 13

Page 14: e:Bio Kick-Off Meeting, SEMS

Model provenance: BiVeS & BudHat

http://budhat.sems.uni-rostock.de

VANTED

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 14

Page 15: e:Bio Kick-Off Meeting, SEMS

ModelGraphs:Linking model-related data

(Fig.: Henkel et al. INFORMATIK2012 (2012))

(Figure courtesy Ron Henkel, COMBINE2013)

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 15

Document

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http://sems.uni-rostock.de/projects/morre/

Page 16: e:Bio Kick-Off Meeting, SEMS

ModelGraphs:Linking model-related data

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 16

Document

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Model

Publication

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Person

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Show me models by Tyson,

dealing with the Cell Cycle and

simulating concentration of cdc2!

Page 17: e:Bio Kick-Off Meeting, SEMS

Summary

24.09.2013 e:Bio SEMS | sems.uni-rostock.de | Dagmar Waltemath 17

track development

store retrieve

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http://sbml.org

Page 18: e:Bio Kick-Off Meeting, SEMS

Thank you for your attention!

SEMS group

Martin Scharm

Martin Peters

Markus Wolfien

Rebekka Alm

Olaf Wolkenhauer

Associated member

Ron Henkel

Collaborators

Falk Schreiber (IPK Gatersleben)

Christian Rosenke (University of Rostock)

Jon Olav Vik (UMB)

Jonathan Cooper (University of Oxford)

Tommy Yu (University of Auckland)

COMBINE

SED-ML Editors

biomodels.net

http://sems.uni-rostock.de/

@SemsProject HERMES-

Forschungsförderung

der Universität Rostock