Description du projet
Une plateforme intégrée pour la conception de médicaments assistée par ordinateur
La révolution numérique a un impact considérable sur l’industrie pharmaceutique et l’ensemble du système de soins de santé. La mise en œuvre de l’apprentissage automatique, les simulations informatiques à échelle extrême, et l’analyse des mégadonnées dans la conception et le processus de développement des médicaments offrent une excellente opportunité de réduire le risque d’investissement ainsi que le délai d’obtention du brevet et le temps consacré à un patient. L’initiative LIGATE, financée par l’UE, entend intégrer des solutions existantes de conception de médicaments assistée par ordinateur, en exploitant les superordinateurs de pointe actuels et les ressources à échelle exa de demain. Le flux de travail généré contribuera à surmonter les obstacles existants et favorisera la découverte de nouveaux traitements contre les menaces actuelles comme les virus et les bactéries multirésistantes. Un développement accéléré des médicaments permettra au domaine pharmaceutique de répondre rapidement aux crises sanitaires mondiales, comme la pandémie de COVID-19.
Objectif
Today digital revolution is having a dramatic impact on the pharmaceutical industry and the entire healthcare system.
The implementation of machine learning, extreme scale computer simulations, and big data analytics in the drug design and development process offer an excellent opportunity to lower the risk of investment and reduce the time to patient.
In LIGATE, we aim to integrate and co-design best in class European open-source components together with proprietary (European) IPs (whose development has already been co-funded by previous H2020 projects) to keep worldwide leadership on Computer-Aided Drug Design (CADD) solutions exploiting today high-end supercomputer and tomorrow Exascale resources, fostering the European competitiveness in this field.
The proposed LIGATE solution, in a fully integrated workflow, enables to deliver the result of a drug design campaign with the highest speed along with the highest accuracy; further implementing the auto-tuning the parameters of the solutions to meet the time and resource constraints. This predictability, together with the fully automation of the solution and the availability of the Exascale system, will let run the full in silico drug discovery campaign in less than one day to respond promptly for example to worldwide pandemic crisis.
Since the evolution of HPC architectures is heading toward specialization and extreme heterogeneity, including future Exascale architectures, the LIGATE solution focuses also on code portability with the possibility to deploy the CADD platform on any available type of architecture in order not to have a legacy in the hardware.
The project plans to make the platform available and open to support the discovery a novel treatment to fight virus infections and multidrug-resistant bacteria. The project will also make available to the research community the outcome of a final simulation.
Champ scientifique
- medical and health sciencesbasic medicinepharmacology and pharmacydrug discovery
- medical and health sciencesbasic medicinemedicinal chemistry
- engineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringdigital electronics
- engineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringcomputer hardwaresupercomputers
- natural sciencesmathematicsapplied mathematicsmathematical model
Mots‑clés
Programme(s)
Régime de financement
IA - Innovation actionCoordinateur
20122 Milano
Italie