ChallengesAd ancemen s
WP1
-The i s e sion o he Ma ko Random Field wo ks.
-In e ence is as . Wi h a es se o 17’000 molecules
and 4000 species, each MCMC i e a ion pe o ms
7×10⁷ upda es in 15 seconds.
Side p ojec
-Cu en ly wo king on he in silico agmen a ion o
he 3M compounds.
-Building a GUI o he explo a ion o he expanded
da ase (e.g. axon sou ces, eac ions, spec a)
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Ex ac ion p ocess
Liquid Ch oma og aphy
Mass Spec ome y
An icipa ing he chemis y o Li e
Ma ko Random Field
-When in e ing only wi h LOTUS da a, e e y p edic ion
goes o ze o. This is p obably due o he ex eme spa si y o
LOTUS, leading he cu en model o conside all da a as
noise.
Mass spec da a
-The o e all p ocess anging om sample ex ac ion o MS
da a is highly dimensional and complex. In o ma ion o da a
loss a each s eps is no easily a ionalized.
Ongoing wo k
Ma co Visani1,2, Madleina Cadu 1,2, Daniel Wegmann1,2, Pie e-Ma ie Alla d1,2.
1 Depa men o Biology, Uni e si y o F ibou g, F ibou g, Swi ze land.
2 Swiss Ins i u e o Bioin o ma ics, Lausanne, Swi ze land.
Side-p ojec
In silico"me abolic expansion o a
na u al p oduc s da abase
y
y
LOTUS
An icipa ed LOTUS
biological o ganisms
molecula s uc u es
<
<
NMR
S uc u al de e mina ion
WP1
Model NPs occu ences
WP2
Model MS analysis
Un a ge ed me abolomics
[P e ious Knowledge]
Academic co pus o publica ion on
Na u al P oduc s Chemis y
[No el Knowledge]
UniF Bo anical Ga den
Ta ge ed isola ions
Isola ion
WP4 Valida ion
WP4 Valida ion
Expe imen al e idences
Ho o he p ess
a icles
WP4 Valida ion
C ea ed by Azam Ishaq
om he Noun P ojec
Biop ospec ion
D ug disco e y
Biodi e si y
Conse a ion
Whe e can we
ind no el
an ibio ic
s uc u es ?
Molecula
a gumen s o
conse a ion :
why should we
p io i ize he
conse a ion o
his biome ?
www.dbgi.o g
DBGI
The Digi al Bo anical Ga dens Ini ia i e
Applica ion example Applica ion example
WP3
P edic ing occu ences ac oss he ee o li e
www.ea hme abolome.o g
I N I T I AT I V E
EARTH
METABOLOME
Public me abolomics
da ase s
ViMMS
molecula s uc u es
biological o ganisms
Gene al amewo k
LOTUS
F om he molecules in LOTUS
and a se o enzyma ic eac ion
ules, we gene a ed in silico 3
million plausible compounds.
16’991 o which a e eal na u al
p oduc s ound in o he
da abases.
