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edizininformatik
am Meer
Dagmar Waltemath
Professur Medizininformatik
Eingeladener Vortrag auf dem MIRACUM Symposium 2019, 27.‐28.03.2019, Mainz, Deutschland
Motivation
Inhalt
Hintergrund: Systembiologisches 
Datenmanagement diesseits und 
jenseits von Nord‐ und Ostsee
Und die Aussichten? MORRE 
Medical Informatics
Systembiologisches 
Datenmanagement diesseits und 
jenseits von Nord‐ und Ostsee
@SemsProject
Systembiologisches Datenmanagement: 
Systembiologie (‐medizin)
Systems biology is the science that studies how
biological function emerges from the interactions
between the components of living systems.
… and how these emergent properties
enable/constrain the behavior
of these components.
(Folie: Olaf Wolkenhauer)
Systembiologisches Datenmanagement: 
Systembiologie (‐medizin)
Systems biology is the science that studies how
biological function emerges from the interactions
between the components of living systems.
… and how these emergent properties
enable/constrain the behavior
of these components.
(Folie: Olaf Wolkenhauer)
Systembiologisches Datenmanagement: 
Simulationsmodelle
Abb.: Physiologie des Herzens, Chaste, 
Cooper et al 2015
Abb.: Olaf Wolkenhauer Abb: Menschliches Gehirn, Human Brain 
Project, https://www.humanbrainproject.eu
Systembiologisches Datenmanagement: 
Modelldaten
Publikationen
(Text, Tabellen)
Mathematische Modelle
(MathML / XML)
Simulationsbeschreibungen
(XML, OWL/RDF)
Ergebnisse
(CSV, Excel…)
Reaktionsnetzwerke
(XML, OWL/RDF)
Systembiologisches Datenmanagement: 
Aufgaben
Standardisierung / Speicherung  Auffindbarkeit / Retrieval
Show me models of the Cell 
Cycle by Tyson that simulate 
cdk1 concentration!
Systembiologisches Datenmanagement: 
Aufgaben
Versionierung / Provenance Weiterverwendbarkeit
Abb.: Waltemath et al 2013 Abb.: Martin Scharm, FAIRDOM webinar series 2016
Systembiologisches Datenmanagement: 
Standardisierung
EuropeGermanyWorld
Abb.: The Economist, 
Trouble at the lab, 2013
- reproducible simulations
- flexible parametrisation
- reusability
Systembiologisches Datenmanagement: 
Standardisierung
Modelle GuidelinesOntologien
> 100 interoperable Werkzeuge
‐ Von Journalen gefordert
‐ “core” Standard & Erweiterungen
‐ Öffentlich verfügbare Modelle
Simulationen
Meetings | Entwicklung | Ressourcen |„Recognised voice“
Systembiologisches Datenmanagement: 
Standardisierung
(Abb. angelehnt an Courtot et al 2011)
Systembiologisches Datenmanagement: 
Standardisierung
NuML
SBRML
Syntax 
(Abb. angelehnt an Courtot et al 2011)
Systembiologisches Datenmanagement: 
Standardisierung
NuML
SBRML
MAMO
Semantik
(Abb. angelehnt an Courtot et al 2011)
Systembiologisches Datenmanagement: 
Standardisierung
NuML
SBRML
MAMO
Linked Data
(Abb. angelehnt an Courtot et al 2011)
Systembiologisches Datenmanagement: 
Standardisierung
NuML
SBRML
MAMO
Linked Data
(Abb. angelehnt an Courtot et al 2011)
Systembiologisches Datenmanagement: 
Standardisierung
Abb.: Schreiber et al 2017
Systembiologisches Datenmanagement: 
Graph‐basierte Speicherung
Abb.: Henkel et al. INFORMATIK2012 (2012)
Document
Tyson1991
Cell Cycle 6
var
C2 pM CellReaction3 CP
Uniprot:P04551 Uniprot:P04551 GO:0005623
Interpro:
IPR006670
isVersionOf
isVersion
hasPart
is
asProduct
asReactant isContainedIn
Pubmed:
1831270
Kegg Pathway
sce04111
isDescribedBy
is
EC-Code:
3.1.3.16
isVersionOf
Abb.: Martin Peters, SEMS Abb: Ron Henkel, COMBINE 2013
isVersionOf
isVersion
hasPart
is
isVersionOf
Document
Tyson_1991
C2 CP
time
environment
isDescribedBy Pubmed:
1831270
time timeCPC2 CP C2
is_connected is_connected
is_mapped_to
is_connected
Systembiologisches Datenmanagement: 
Retrieval und Bewertung (MORRE)
Model
Show me models of the Cell 
Cycle by Tyson that simulate 
cdk1 concentration!
Systembiologisches Datenmanagement: 
Retrieval und Bewertung (MORRE)
Model
Show me models of the Cell 
Cycle by Tyson that simulate 
cdk1 concentration!
Systembiologisches Datenmanagement: 
Retrieval und Bewertung (MORRE)
Which are the most frequently used
GO annotations in my model set?
Which models contain reactions with 'ATP'
as reactant and 'ADP' as product?
Find good candidates for features
describing my model set.
How similar are these two models
with respect to structure?
Which models are
annotated with ‘Ubiquitin'’?
Publication
Annotation
Person
Simulation
Model
Show me models of the Cell 
Cycle by Tyson that simulate 
cdk1 concentration!
Systembiologisches Datenmanagement: 
Retrieval und Bewertung (MORRE)
Lucene: species:cdk1, compartment:cell, …
model
species
URI
qualifier
Model Index
species:
cdk1
Semantic Index author:
NOT
John
Doe
compart-
ment:
cell
species:
cdk1
relevant models
author:
NOT
John
Doe
species:
cdk1
species
URI:
P04551
Models by non-bogus authors describing
the Cell Cycle?
speciesURI:
P04551
retrieve
models
...BM-ID species speciesURI
BIOMD
00000005
cdc2k,
cyclin
UniProt:P04551
IPR:006670
...
URI qualifier content
UniProt:P04551
IPR:006670
Cdk1, cdk1,
swo2. pi002,
SPBC11B10.09
Tyson1991
ID: BIOMD000000005
Authors: Tyson JJ.
Date: 13 Sep 2005 12:31:08
Publication: pubmed:1831270
Species: cdc2k, cyclin …
Reaction: cyclin_cdc2k_dissociation, …
compart-
ment:
cell
Show me models of the Cell Cycle, 
not by John Doe that contain cdk1
and a compartment cell!
(Abb. angelehnt an Henkel et al (2010))
Analysen: Dokumentation von Änderungen
How often did this model change,
when and why?
https://most.bio.informatik.uni‐rostock.de/
Analysen: Identifikation von häufigen Mustern
gSpan algorithm, running on a cluster: 180GB RAM, 
16 Intel(R) Xeon(R) CPU X5650 @ 2.67GHz
Transductor or inverter
Motif  1 and 2 (11 instances)
Signal transduction
Motif 6 (9 instances)
Analysen: Modellähnlichkeiten
Abb.: Henkel et al (2017)
Analysen: Modellqualität
Abb.: Electrophysiology Web Lab, Cooper et al (2016)
Abb: Waltemath and Scharm , BTW (2015) (links); M. Hucka, slideshare (rechts)
Zusammenfassung
Auffindbar
Zugreifbar
Wiederverwendbar
In verschiedenen Software‐Werkzeugen 
nutzbar
Mit anderen Standards verknüpfbar
Und die Aussichten? 
MORRE Medical Informatics
Standardisierung und Wiederverwendung
https://fairdomhub.org/projects/133
Integration Modelle und klinische Daten
Abb.: Koenig et al. (2016) ODLS, Halle (Saale)
Dr. Matthias König
LiSyM ‐ Systems Medicine of the Liver
https://livermetabolism.com/
Integration Modelle und klinische Daten
Dr. Matthias König
LiSyM ‐ Systems Medicine of the Liver
https://livermetabolism.com/
Abb.: Koenig et al. (2016) ODLS, Halle (Saale)
Datensuche, ‐retrieval und ‐ähnlichkeit
SHIP‐Studie, Quelle: http://www2.medizin.uni‐
greifswald.de/cm/fv/ship/studienbeschreibung/
NAKO, Quelle: https://nako.de/
studienteilnehmer/studienzentren/
KAS+
Metadaten‐Extraktion
KAS+
SHIP‐Studie, Quelle: http://www2.medizin.uni‐greifswald.de/
cm/fv/ship/studienbeschreibung/
NAKO, Quelle: https://nako.de/
studienteilnehmer/studienzentren/
Semantische Anreicherung 
KAS+
https://www.medizininformatik‐initiative.de/en/metadata‐
data‐availability‐analysis‐options‐and‐collaboration‐options
SHIP‐Studie, Quelle: http://www2.medizin.uni‐greifswald.de/
cm/fv/ship/studienbeschreibung/
NAKO, Quelle: https://nako.de/
studienteilnehmer/studienzentren/
MIRACUM ‐ Ausbildung
Whole Cell summer school, Rostock
Whole Cell 2, Salt Lake City, US
Data citation & integration, Rostock
Drawing SBGN Maps, Newcastle, UK
Kinetics on the move,
Heidelberg
Vielen Dank für Ihre Aufmerksamkeit
N.N: Scientific Programmer, Graph Databases
Dagmar Waltemath
0000‐0002‐5886‐5563
@dagmarwaltemath
https://semsproject.github.io/
N.N: Biomedical Data Integration
Praktika, Abschlussarbeiten, 
Kooperationen, Besucher … 
Herzlich Willkommen!
JWS Online Simulation SED‐ML Webtools
FAIRDOMHub BioModels Database
MOST PMR2
Cardiac Electrophysiology Web Lab
Software:
2019
Heidelberg, Germany
15. – 19. Juli 2019
http://co.mbine.org/events/COMBINE_2019

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