SWARMDESIGNTOOLS

Swarm Intelligence Simulations as Tools for Molecular Design of Better Medicines

Coordinatore	THE UNIVERSITY OF MANCHESTER    more  Organization address address: OXFORD ROAD city: MANCHESTER postcode: M13 9PL contact info Titolo: Dr. Nome: Katherine Cognome: Boylan Email: send email Telefono: 441613000000
Nazionalità Coordinatore	United Kingdom [UK]
Totale costo	200˙549 €
EC contributo	200˙549 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-2010-IEF
Funding Scheme	MC-IEF
Anno di inizio	2012
Periodo (anno-mese-giorno)	2012-03-05   -   2014-03-04

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	THE UNIVERSITY OF MANCHESTER  Organization address address: OXFORD ROAD city: MANCHESTER postcode: M13 9PL contact info Titolo: Dr. Nome: Katherine Cognome: Boylan Email: send email Telefono: 441613000000	UK (MANCHESTER)	coordinator	200˙549.60

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 Obiettivo del progetto (Objective)

'A new generation of medicines, diagnostics and materials are needed to fuel new advances in healthcare and technology. Critical to this are predictive quality software tools to guide molecular design. In the School of Pharmacy at the University of Manchester, our constant aim is to improve the accuracy of the software tools we use in drug design. The aim of this proposal is to develop a more efficient and accurate software tool for prediction of protein-ligand binding affinities. This tool will use a simple but powerful new evolutionary computing method based on the cooperative behaviour of swarming insects. We have recently shown that this swarm-based approach dramatically improves the conformational optimisation of biomolecules. Now we propose to develop a tool based on a swarm of protein-ligand molecular dynamics (MD) trajectories which provides greater coverage of the high energy conformations, in turn leading to improved estimates of binding free energy. After validation, the tool will be used for predictive lead optimisation to impact our live oncology projects within the Manchester Cancer Research Centre (MCRC) and also in the industrial setting of AstraZeneca. The opportunity to confirm predicted protein inhibitors via synthesis and assay will also be provided.'

Introduzione (Teaser)

Researchers have designed new software tools that will enhance the engineering of drugs.

Descrizione progetto (Article)

Thanks to advances in pharmaceutical research, European citizens can now expect to live up to 30 years longer than a century ago. The modern approach to this research field includes the use of software to design new medicines that are stronger, safer and more targeted for patients' needs.

The aim of the EU-funded 'Swarm intelligence simulations as tools for molecular design of better medicines' (SWARMDESIGNTOOLS) project was to improve the accuracy of such drug design software tools. Specifically, it applied a new computing method inspired by how swarming insects cooperate.

SWARMDESIGNTOOLS' approach improved on existing methods by predicting a wider and more accurate range of potential structures that form between proteins and small molecules. Two new algorithms for computer simulations were also developed.

The new software tools were tested for key chemical reactions frequently used as test cases by the pharmaceutical industry. This research can now be directly applied to medicine, and is in fact currently being used in cancer research in the United Kingdom.

Project results should help drive medical progress by giving scientists the tools they need for engineering new therapeutics against disease.