LIGATE
Ligand Generator and portable drug discovery platform at Exascale
Project overview
LIGATE (Ligand Generator and portable drug discovery platform at Exascale) integrates and co-designs Computer-Aided Drug Design (CADD) solutions that leverage the capabilities of Exascale supercomputers to accelerate the discovery of new treatments against infections caused by drug-resistant viruses and bacteria. The project aims to exploit extreme-scale computational simulations to improve the drug design and development process.
Objectives
LIGATE aims to foster innovation in drug discovery and development by integrating Computer-Aided Drug Design (CADD) techniques with the computing capabilities of Exascale supercomputers.
Its objective is to accelerate the identification of new treatments against viral and bacterial infections, including those caused by drug-resistant pathogens.
Activities and Technologies
The project integrates and co-designs CADD tools and solutions, leveraging large-scale computational simulations and high-performance computing architectures.
Activities include the optimization of applications for heterogeneous parallel architectures equipped with accelerators, with particular attention to scalability on large HPC supercomputers and the use of modern programming models and runtime systems.
University of Salerno Contribution
The University of Salerno contributes by accelerating CADD solutions on heterogeneous parallel architectures equipped with accelerators and optimizing their scalability on large-scale HPC infrastructures.