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MIDAS SIGNED

Predictive modelling of GPCR druggable allosteric sites

Total Cost €

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EC-Contrib. €

0

Partnership

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 MIDAS project word cloud

Explore the words cloud of the MIDAS project. It provides you a very rough idea of what is the project "MIDAS" about.

academia    dynamics    sites    time    prescription    safer    firstly    human    explore    orthosteric    aided    modulated    experts    consuming    acting    modulators    computer    envisions    expand    transferable    release    opens    genome    membrane    structures    action    limitations    scientific    structure    gpcr    selective    complexed    druggable    discovery    coupled    compounds    crf1    probe    extracellular    date    molecular    opipid    denaturation    receptors    gcgr    prospective    binding    micro    toxic    technologies    skills    whom    drugs    biological    successful    search    m3    simulation    distortion    screening    protein    class    industry    edge    protocols    gpcrs    ray    mapping    enhanced    methodology    small    identification    throughput    sampling    retrospective    helices    abss    ccr5    intracellular    outcome    lipids    computational    proteins    m2    p2y    union    cutting    collaborative    crystal    intensive    cosolvent    allosteric    health    ligands    researcher    midas    molecule    largely    interface   

Project "MIDAS" data sheet

The following table provides information about the project.

Coordinator
THE QUEEN'S UNIVERSITY OF BELFAST 

Organization address
address: UNIVERSITY ROAD LANYON BUILDING
city: BELFAST
postcode: BT7 1NN
website: www.qub.ac.uk

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country United Kingdom [UK]
 Project website https://pure.qub.ac.uk/portal/en/persons/irina-tikhonova
 Total cost 195˙454 €
 EC max contribution 195˙454 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2016
 Funding Scheme MSCA-IF-EF-RI
 Starting year 2017
 Duration (year-month-day) from 2017-11-01   to  2019-10-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    THE QUEEN'S UNIVERSITY OF BELFAST UK (BELFAST) coordinator 195˙454.00

Map

 Project objective

G protein coupled-receptors (GPCRs) are the most successful class of druggable targets in the human genome with an estimated 30 to 60 % of prescription drugs in European Union. GPCRs biological state can be modulated by small molecule ligands acting on spatially distinct allosteric binding sites (ABSs) that result more selective and less toxic than drugs binding to orthosteric sites. The discovery of lead compounds targeting ABSs is challenging and to date has largely been achieved through cost-intensive and time-consuming high-throughput screening. The recent release of X-ray structures of GPCRs in the complex with allosteric modulators opens new opportunities to develop structure-based computer aided methodologies to identify ABSs. MIDAS will aim to develop a computational methodology for the search of GPCR ABSs that will include cutting-edge enhanced sampling molecular dynamics simulation methods in cosolvent mapping. The action will solve several current limitations in cosolvent mapping: probe non-specific binding, protein denaturation, low probe sampling, and membrane distortion. MIDAS firstly develop the methodology in retrospective studies, aiming to identify ABSs in the M2, CRF1, P2Y and GCGR receptors for whom crystal structures complexed with allosteric modulators are available. The computational procedures will be developed for identification of extracellular and intracellular ABSs and ABSs at the interface between GPCR helices and lipids. Next, MIDAS will explore the developed protocols in prospective studies using the M3, µ-opipid and CCR5 receptors with available X-ray structures and known ligands. The action envisions the collaboration with experts from both academia and industry and is set to expand scientific, transferable and collaborative skills of the Experience Researcher. The outcome of the action will foster the development of novel health technologies for the discovery of safer drugs targeting membrane proteins.

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