bioinformática predicción estructural y funcional máster biomedicina 2009-10

Bioinformática

Predicción estructural y funcionalMáster 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”

Bioinformaticsintuitive definition

Informatic tools that can suggest solutions to biological 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

SequencingParalel / combinatorial synthesisHT ScreeningSeparationPurificationCrystallization...

DATA INFORMATION

Bioinformatics

Genome projects Functional genomics Structural genomics Proteomics, systems biology Molecular recognition …

Genome projects

Massivesequencing

Massivesequencing

Genome Determinations

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=9606&build=previous

Functional genomics

DNA-chips….

DNA-chips….

Image processingData mining

Expressionprofiles

Expressionprofiles

Statistical analysis

Statistical analysis

Clustering Machine learning

methods Ontology

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

Structural genomics

X RayNMR

X RayNMR

Homology

3D Structure

3D Structure

Structure selection

3DStructure

3DStructure

Structure-functionNew biomolecules

Structure-functionNew biomolecules

Structure-function analysis

Molecular modeling

Recognition ability is the basis of biological function

3D structure is key for recognition

Rosalyn Franklin

Mapa difracciónB-DNA

COX-2 ADA

XOFKBP

ATP (Mg) - ACV

Dynamic properties.

Molecular recognition requires structural adjustment

Proteomics

ProteomaProteoma MetabolomaMetaboloma

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 Synthesisand analysis

Massive Synthesisand analysis New drugsNew drugs

Library design

Molecular ModelingDocking

Virtual screening

Prediction. Possible scenarios1. 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 homology1D 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