Descripción del proyecto
Una plataforma integrada para el diseño de fármacos asistido por ordenador
La revolución digital tiene repercusiones espectaculares en la industria farmacéutica y en todo el sistema sanitario. La aplicación del aprendizaje automático, de simulaciones de sistemas informáticos a exaescala y de los análisis de datos masivos en el diseño y el proceso de desarrollo de fármacos ofrece una excelente oportunidad para reducir el riesgo de las inversiones y disminuir el tiempo hasta la obtención de patentes y la disponibilidad del fármaco para los pacientes. La iniciativa LIGATE, financiada con fondos europeos, tiene como objetivo integrar tecnologías disponibles de diseño de fármacos asistido por ordenador, aprovechando los superordenadores de alta gama actuales y los recursos a exaescala futuros. El flujo de trabajo generado permitirá superar los obstáculos existentes y apoyar el descubrimiento de nuevos tratamientos contra amenazas constantes como los virus y las bacterias multirresistentes. El desarrollo de fármacos más rápido permitirá al sector farmacéutico responder en seguida a las crisis sanitarias mundiales, como la pandemia de COVID-19.
Objetivo
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.
Ámbito científico
- 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
Palabras clave
Programa(s)
Régimen de financiación
IA - Innovation actionCoordinador
20122 Milano
Italia