Innovating Works

BFU2009-09552

Financiado
HACIA EL DISEÑO DE HERRAMIENTAS MAS REALISTAS Y EFICACES EN AJUSTE MOLECULAR (DO...
COMPUTATIONAL METHODS ARE ANTICIPATED TO PLAY A PIVOTAL ROLE IN EXPLOITING THE STRUCTURAL AND FUNCTIONAL INFORMATION TO UNDERSTAND SPECIFIC MOLECULAR RECOGNITION EVENTS AND ULTIMATELY TO DISCOVER AND DESIGN LEADS AND DRUGS FOR TAR... COMPUTATIONAL METHODS ARE ANTICIPATED TO PLAY A PIVOTAL ROLE IN EXPLOITING THE STRUCTURAL AND FUNCTIONAL INFORMATION TO UNDERSTAND SPECIFIC MOLECULAR RECOGNITION EVENTS AND ULTIMATELY TO DISCOVER AND DESIGN LEADS AND DRUGS FOR TARGETING SUCH EVENTS, DESPITE OF SIGNIFICANT PROGRESS IN DOCKING TECHNOLOGIES, RELIABLE EFFICIENT PREDICTIONS OF PROTEIN ASSOCIATION GEOMETRY REMAIN AN UNSETTLED PROBLEM, THE BIGGEST CHALLENGES ARE TO COMBINE HIGH ACCURATE ENERGY CALCULATIONS WITH SPEED AND SAMPLING POWER, AND TO BE ABLE TO HANDLE INDUCED CONFORMATIONAL CHANGES AT THE BINDING REGIONS, THE APPROACHES FOR RIGID-BODY PROTEIN-PROTEIN DOCKING AND FOR PROTEIN-LIGAND DOCKING SHARE MANY METHODOLOGICAL COMPONENTS MAINLY IN THE SEARCH STRATEGY, HOWEVER, THE DIFFERENT NATURE OF THE INTERACTIONS REQUIRES DIFFERENT SCORING FUNCTIONS, BY TAKING ADVANTAGE OF COMMON FAST SEARCH STRATEGIES, THE MAIN AIM IS THIS PROJECT WILL BE THE DEVELOPMENT OF NEW PROTEIN-PROTEIN AND PROTEIN-LIGAND DOCKING METHODS THAT EVENTUALLY SURPASSED THE SPEED AND ACCURACY OF CURRENT APPROACHES, THIS RESEARCH PROJECT IS FOCUSED ON INCREASE OUR KNOWLEDGE AND IMPROVE THE MODELLING OF THE PROCESS OF MOLECULAR RECOGNITION THROUGH THE OPTIMIZATION OF THE MOLECULAR ENERGETIC DESCRIPTION, ALSO, NEW EFFICIENT CONFORMATIONAL SEARCH METHODS WILL BE DEVELOPED TO ACCOUNT THE FLEXIBILITY OF THE PROTEIN UPON BINDING USING NORMAL MODE ANALYSIS (NMA), THE IMPROVED ENERGY DESCRIPTIONS AND THE CONSIDERATION OF PROTEIN FLEXIBILITY WILL BOOST THE RELIABILITY AND ROBUSTNESS OF THE DOCKING METHODS, OUR RESEARCH PLAN INCLUDES THE APPLICATION OF COMPUTER DOCKING TOOLS OVER RELEVANT EXPERIMENTAL SYSTEMS WHICH BELONG TO CLOSE COLLABORATORS WITH A HIGH INTEREST IN RATIONAL DRUG DISCOVERY, ON ONE HAND, WORKING WITH SUCH SYSTEMS WILL GIVE US AN OPPORTUNITY TO TEST THE GOODNESS AND LIMITATIONS OF CURRENT DOCKING APPROXIMATIONS, AND THE OTHER HAND, IT WILL PROVIDE A REAL WORLD FRAMEWORK TO COMPARE OUR DEVELOPED DOCKING TOOLS, RECONOCIMIENTO MOLECULAR\AJUSTE MOLECULAR\INTERACCIONES DE PROTEINAS\DESCUBRIMIENTO DE FARMACON\DISEÑO DE FARMACOS\ESTRUCTURA DE PROTEINAS\BIOINFORMATICA ESTRUCTURAL\ALGORITMOS ver más
01/01/2009
CSIC
163K€
Perfil tecnológico estimado

Línea de financiación: concedida

El organismo AGENCIA ESTATAL DE INVESTIGACIÓN notifico la concesión del proyecto el día 2009-01-01
Presupuesto El presupuesto total del proyecto asciende a 163K€
Líder del proyecto
AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGA... No se ha especificado una descripción o un objeto social para esta compañía.
Perfil tecnológico TRL 2-3 552M