Explore the words cloud of the FRAGMENTOME project. It provides you a very rough idea of what is the project "FRAGMENTOME" about.
The following table provides information about the project.
FUNDACIO INSTITUT DE RECERCA BIOMEDICA (IRB BARCELONA)
|Coordinator Country||Spain [ES]|
|Total cost||158˙121 €|
|EC max contribution||158˙121 € (100%)|
1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
|Duration (year-month-day)||from 2017-05-01 to 2019-04-30|
Take a look of project's partnership.
|1||FUNDACIO INSTITUT DE RECERCA BIOMEDICA (IRB BARCELONA)||ES (BARCELONA)||coordinator||158˙121.00|
In Fragment-Based Lead Discovery (FBLD) highly sensitive biochemical and biophysical screening technologies are used to detect the low-affinity binding of low-molecular-weight compounds (the so-called fragments) to biological targets that are involved in pathophysiological processes. Knowledge of the molecular interactions between fragment hit(s) and the target protein allows the rational generation of high-quality leads for drug development. Thus, high-resolution (e.g. X-ray crystallography) and relatively high-throughput structure determination technologies are key to this approach but they can become a limiting factor for both technical and economical reasons. As a matter of fact, when the experimental characterization of binding mode fails, the success rate of FBLD approaches drastically drops. To overcome current limitations in FLBD, here we propose the development of a computational framework based on advanced-sampling molecular dynamics simulations to map the binding of fragments to protein surfaces on the proteome scale---thus generating the Fragmentome Altas. For each individual target this will allow to: a) systematically identify fragments binding to protein surfaces and cryptic pockets; b) reconstruct the mechanism of binding with atomistic spatiotemporal resolution; c) characterize the molecular determinants of affinity and kinetics in fragment-protein complexes. This insight is fundamental for optimizing and evolving fragments to lead compounds with desired thermodynamics and kinetics features. To date, neither experimental nor computational approaches can provide such information at affordable costs while maintaining the high throughput needed for screening campaigns. The successful implementation of this ambitious project lies in the unique combination of expertise of its participants, and it will allow a novel state-of-the-art for modern drug discovery to be established. The Fragentome Atlas will be a freely accessible on-line server.
|year||authors and title||journal||last update|
Francesco Colizzi, Adam Hospital, Sanja Zivanovic, Modesto Orozco
Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics
published pages: 3759-3763, ISSN: 1433-7851, DOI: 10.1002/anie.201810922
|Angewandte Chemie International Edition 58/12||2019-09-02|
Are you the coordinator (or a participant) of this project? Plaese send me more information about the "FRAGMENTOME" project.
For instance: the website url (it has not provided by EU-opendata yet), the logo, a more detailed description of the project (in plain text as a rtf file or a word file), some pictures (as picture files, not embedded into any word file), twitter account, linkedin page, etc.
Send me an email (email@example.com) and I put them in your project's page as son as possible.
Thanks. And then put a link of this page into your project's website.
The information about "FRAGMENTOME" are provided by the European Opendata Portal: CORDIS opendata.