Descrizione del progetto
Una piattaforma integrata per il design di farmaci assistito dal computer
La rivoluzione digitale sta avendo un impatto notevole sul settore farmaceutico e sull’intero sistema sanitario. L’attuazione dell’apprendimento automatico, delle simulazioni a computer su scala estrema, nonché di analisi di megadati nei processi di design e sviluppo di farmaci offrono un’eccellente opportunità di ridurre il rischio di investimento e di diminuire il tempo necessario per ottenere il brevetto e per commercializzare i farmaci. L’iniziativa LIGATE, finanziata dall’UE, si propone di integrare le soluzioni disponibili di design di farmaci assistito dal computer, sfruttando i supercomputer odierni di alto livello e le risorse su scala exa di domani. Il flusso di lavoro generato contribuirà a superare gli ostacoli esistenti e a supportare la scoperta di nuovi trattamenti contro minacce in corso quali virus e batteri multifarmaco-resistenti. Uno sviluppo di farmaci più rapido consentirà al settore farmaceutico di rispondere tempestivamente a crisi sanitarie globali quali la pandemia di COVID-19.
Obiettivo
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.
Campo scientifico
- 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
Parole chiave
Programma(i)
Argomento(i)
Meccanismo di finanziamento
IA - Innovation actionCoordinatore
20122 Milano
Italia