Bioinformática Predicción estructural y funcional Máster Biomedicina

Programa  Introducción  Bases de datos biológicas  Comparación de secuencia y búsqueda de homología  Predicción funcional  Predicción estructural  Seminarios

Material y Evaluación  Ejercicios y presentaciones Campus Virtual  Evaluación. Pruebas prácticas 12 Nov. “control” 24 Nov. “secuencia” 25 Nov. “estructura”

Bioinformatics intuitive 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

Sequencing Paralel / combinatorial synthesis HT Screening Separation Purification Crystallization...

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

Genome projects Massive sequencing Massive sequencing Genome Determinations Genome Determinations Genome Annotation Genomics and disease

Virus

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Functional genomics DNA-chips …. DNA-chips …. Image processing Data mining Expression profiles Expression profiles Statistical analysis

 Statistical analysis  Clustering  Machine learning methods  Ontology

Structural genomics X Ray NMR X Ray NMR Homology 3D Structure 3D Structure Structure selection 3D Structure 3D Structure Structure-function New biomolecules 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 XOFKBP

ATP (Mg) - ACV

Dynamic properties.  Molecular recognition requires structural adjustment

Proteomics Proteoma Metaboloma System biology

HUMAN PLASMA

Barabasi et al. (and others), since 1999Pazos et al., EMBO Reports 2003

Combinatorial chemistry/HTS Massive Synthesis and analysis 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