PELE

P.E.L.E (Protein Energy Landscape Exploration): a la carte drug design tools

Coordinatore	BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION    more Spiacenti, non ci sono informazioni su questo coordinatore. Contattare Fabio per maggiori infomrazioni, grazie.
Nazionalità Coordinatore	Spain [ES]
Totale costo	1˙399˙998 €
EC contributo	1˙399˙998 €
Programma	FP7-IDEAS-ERC Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	ERC-2009-AdG
Funding Scheme	ERC-AG
Anno di inizio	2010
Periodo (anno-mese-giorno)	2010-05-01   -   2015-04-30

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION  Organization address address: Calle Jordi Girona 31 city: BARCELONA postcode: 8034 contact info Titolo: Ms. Nome: Guadalupe Cognome: Moreno Beltrán Email: send email Telefono: 34934137525 Fax: 34934137721	ES (BARCELONA)	hostInstitution	1˙399˙998.80
2	BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION  Organization address address: Calle Jordi Girona 31 city: BARCELONA postcode: 8034 contact info Titolo: Prof. Nome: Victor Cognome: Guallar Email: send email Telefono: 34934137727 Fax: 34934137721	ES (BARCELONA)	hostInstitution	1˙399˙998.80

Mappa

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 Obiettivo del progetto (Objective)

'The goal of this project is to provide, to the large community of scientist working in molecular target therapies, a fast and accurate tool capable of obtaining an atomic detailed mechanism of the protein-ligand induced fit, of its recognition process and of the ligand migration. Understanding these aspects is essential to obtain better drugs with the ability, for example, of bypassing drug resistance induced by protein mutations. This resistance mechanism is currently a fundamental process that will be increasing substantially with further development of specific molecular targets. The main ideas are based on state of the art methodologies recently developed in our laboratory capable of describing these processes. PELE, our novel technology based on protein structure prediction algorithms and a Monte Carlo sampling, is capable of describing the all atom dynamical interaction between a protein and a ligand. The proposed objectives includes: 1) Continue the methodological development of PELE, 2) developing automatic protocols for the study of the drug-protein dynamical interaction, and 3) building a web server allowing public use of these development The resulting technology will allow scientist to understand the atomic mechanism for drug delivery, drug resistance, etc., in only few days, approximately in 100 hours of CPU, allowing for a la carte design of improved inhibitors in a timely fast manner (essential when probing hundreds of compounds!). The development of the modelling tools, disseminated and freely accessible by means of a web server, will be conducted at the Barcelona Supercomputing Center, the Spanish national supercomputing center with one of the best computational infrastructures in Europe.'