Project description
An integrated platform for computer-aided drug design
The 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-patent and time-to-patient. The EU-funded LIGATE initiative aims to integrate available computer-aided drug design solutions, exploiting today’s high-end supercomputers and tomorrow’s exascale resources. The generated workflow will help overcome existing bottlenecks and support the discovery of novel treatments against ongoing threats such as viruses and multidrug-resistant bacteria. Faster drug development will enable the pharmaceutical field to respond promptly to worldwide health crises, such as the COVID-19 pandemic.
Objective
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.
Fields of science
- 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
Keywords
Programme(s)
Funding Scheme
IA - Innovation actionCoordinator
20122 Milano
Italy