Bioinformática - Molecular Modelling & Bioinformatics Group

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Oct 2, 2013 (4 years and 3 months ago)

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Bioinformática

Predicción estructural y funcional

Máster Biomedicina 2009
-
10

Programa


Introducción


Bases de datos biológicas


Comparación de secuencia y búsqueda de
homología


Predicción funcional


Predicción estructural


Seminarios


http://mmb.pcb.ub.es/MBIOMED/bioinformatica/

Material y Evaluación


Ejercicios y presentaciones


http://mmb.pcb.ub.es/MBIOMED/bioinformatica


Campus Virtual



Evaluación. Pruebas prácticas


12 Nov. “control”


24 Nov. “secuencia”


25 Nov. “estructura”


Bioinformatics

intuitive definition

Informatic

tools that can suggest
solutions to
bio
logical problems


You really understand a system when
you are able to represent it using a
mathematical equation

Lord Kelvin

Living organisms are the most
perverse of chemical systems


Coulson

FEBRUARY 2001:

Consorcio Público

Celera Genomics

NOVIEMBRE 2001 :

Ohio State University

Sequencing

Paralel / combinatorial synthesis

HT Screening

Separation

Purification

Crystallization

...

DATA

INFORMATION

Bioinformatics


Genome projects


Functional genomics


Structural genomics


Proteomics, systems biology


Molecular recognition




Genome projects

Massive

sequencing

Genome

Determinations

Genome
Annotation

Genomics and
disease

http://www.ncbi.nlm.nih.gov/genomes/static/gpstat.html

+ 2124 Virus

http://www.ncbi.nlm.nih.gov/mapview/map_search.cgi?taxid=960
6&build=previous

Functional genomics

DNA
-
chips

….

Image processing

Data mining

Expression

profiles


Statistical analysis


Statistical
analysis


Clustering


Machine learning
methods


Ontology

http://www.ncbi.nlm.nih.gov/geo/

Structural genomics

X Ray

NMR

Homology


3D

Structure

Structure selection

3D

Structure

Structure
-
function

New biomolecules

Structure
-
function

analysis

Molecular modeling

Recognition ability is the basis of
biological function


3D structure is key for recognition

Rosalyn Franklin

Mapa difracción

B
-
DNA

COX
-
2

ADA

XO

FKBP

ATP (Mg)
-

ACV

Dynamic properties.



Molecular recognition requires structural
adjustment


Proteomics


Proteoma


Metaboloma

System biology

HUMAN PLASMA

http://www.imb
-
jena.de/jcb/ppi/

Barabasi et al. (and others), since 1999

Pazos et al., EMBO Reports 2003

Combinatorial chemistry/HTS

Massive Synthesis

and analysis

New drugs

Library design

Molecular

Modeling

Docking

Virtual screening

Prediction. Possible scenarios

1. Homology can be recognized using sequence
comparison tools or protein family databases (blast,
clustal, pfam,...).


Structural and functional predictions are feasible


2. Homology exist but cannot be recognized easily (psi
-
blast, threading)

Low resolution fold predictions are possible. No functional
information
.


3. No homology

1D predictions. Sequence motifs. Limited functional
prediction. Ab
-
initio prediction

Reminder


Bioinformatics “suggests” answers,
experimental proof is still necessary



Bioinformatics can “save work”.
Hypothesis can be tested “in silico”



Bioinformatics can do impossible
experiments



However, never trust bioinformatics