Ligate Project

🚀 Exciting News from the #LIGATE Project! 🚀 In the framework of Ligate Project, we are thrilled to share a groundbreaking demonstration of the LIGEN calculations performed in parallel across four high-performance computing (#HPC) locations: LUMI supercomputer, #CAROLINA IT4Innovations National Supercomputing Center Cluster , #LEONARDO CINECA Cluster, and E4 Computer Engineering SpA Cluster. This video showcases our commitment to advancing computational research, enabling faster and more efficient drug discovery processes. 👉 Watch the full #demonstration here and see how we harness the power of HPC to drive innovation in drug discovery: https://lnkd.in/e8A4zp66 #LIGATEProject #HPC #DrugDiscovery #demo #Innovation

🎉 Exciting News from the Ligate Project Team! 🎉 We are thrilled to announce the successful completion of the #LIGATE project, marked by a fantastic gathering of all consortium participants at EuroHPC in Luxembourg. This milestone represents the culmination of dedicated efforts and collaboration across our team. Attached is a snapshot from our recent meeting, where we celebrated this achievement together. A special thanks to PO, monitors and everyone involved for their hard work and commitment to making the Ligate Project project a success. Here’s to future innovations and continued success in our endeavors! #Teamwork #Innovation #Success #LIGATEProject EuroHPC Joint Undertaking (EuroHPC JU) Segreteria di Stato per la formazione, la ricerca e l’innovazione SEFRI #drugdiscovery #HPC #AI

🚀 At #ESOF2024, Carmine Talarico of Dompé showcased Ligate Project, illustrating how cutting-edge data-driven and #AI methodologies are revolutionizing #drugdiscovery 💊 These innovations lead to accelerated development cycles, cost reductions, and more personalized treatment options, underscoring Dompé leadership in integrating advanced computational techniques within the pharmaceutical industry. His presentation highlighted the pivotal role of #mathematics and AI in driving forward #medical research and #innovation, offering insights into the future of #healthcare. EuroScience Alessandra Micheletti Vivi Rottschafer Katerina Kaouri #CardiffUniversity Università degli Studi di Milano Leiden University Chelonia Applied Science

The IT4Innovations National Supercomputing Center organised the High Performance Computing in Science and Engineering 2024 conference this week in the Beskydy mountains, Czech Republic. Gianluca Palermo attended the conference as one of the invited speakers and gave a talk regarding the LIGATE project. 🎤The name of his talk was: An Extreme-Scale Virtual Screening Platform for Drug Discovery Targeting Polypharmacology and Urgent Computing and it took place on Tuesday, 21 May 2024. 📰Here is the abstract of his talk: In recent years, there has been a significant shift toward investment in High-Performance Computing (HPC) tools for in silico drug discovery, to reduce costs and to speed up the time to market for new drugs. This investment has proven to deliver a high return on investment (ROI) for the pharmaceutical sector, enhancing competitiveness and facilitating digital transformation. HPC enables researchers to rapidly analyze large chemical libraries against specific targets, accelerating the identification of potential treatments. The talk will focus on the path taken to design and develop an in silico drug discovery platform that can run on an entire supercomputer, taking advantage of recent European HPC investments. The platform, called EXSCALATE, has been designed with a view to portability across European supercomputers, tunability for optimal configurations based on screening goals, and scalability for different computational needs, from single nodes to multi-site execution for urgent computational scenarios. Martin Golasowski was also present at the conference and he mentioned the LIGATE project in his presentation as well. 🎙️The name of his talk was: Easy access to HPC workflows using the LEXIS Platform and it took place also on Tuesday, 21 May 2024. 📰Here is the abstract of his talk: The LEXIS Platform provides easy access to HPC clusters across Europe through streamlined web-based user interface and unified services for distributed data management, transfers, and workflow orchestration. Users can execute a wide variety of workloads starting from simple job scripts or containers on a single cluster or complex workflows with scheduling policies like failover over several clusters at once. The platform services handle data transfers and job management automatically using the centralised orchestrator without the requirement to access the individual HPC clusters directly. In this talk we present an overview of the platform, most important features, and basic usage.

🌍 Exciting Times at the European #Workshop for Drug Design 2024! Dompé as part of the Ligate Project is thrilled to share highlights from the #EWDD24 held in the beautiful city of Siena, Italy. The conference was a remarkable success, providing a platform for pioneering discussions and collaborative learning within the scientific community. Dr. Akash Deep Biswas (PhD) presented groundbreaking work. We demonstrated the execution of over 16,442 molecular dynamics (MD) simulations, each lasting 250 nanoseconds, and binding free energy (BFE) calculations as part of the BAP Workflow. These simulations provide detailed insights into the behavior of molecules over time, aiding in the design of more effective drugs. Additionally, we completed over 8 million MD simulations, each 100 picoseconds long, and corresponding BFE calculations for the PS Workflow. These shorter simulations still offer valuable data on molecular interactions and are crucial for the rapid evaluation of potential drug candidates. These efforts underline the Ligate Project #commitment to advancing computational drug design, and it was inspiring to see such significant recognition and appreciation from our peers. A heartfelt thank you to the organizers and all participants for making this event so impactful. We are excited to leverage these insights to drive further innovation in drug discovery and development. #EWDD24 #DrugDesign #MDsimulations #BFEcalculations #LIGATE #Innovation #ScientificResearch #Networking #ML #AI #CADD #insilico #simulation

The e-Infra CZ conference was held in Prague earlier this week. Martin Golasowski from IT4Innovations National Supercomputing Center attended the conference with his presentation "HPC-as-a-Service and distributed data management." The LIGEN use-case executed on the LEXIS Platform was presented to the users of the Czech national e-infrastructure as an example of providing software running on HPC resources as a service without direct access to the application binaries or source code. Users of the national e-infrastructure may use this approach to run their applications on various European HPC resources. More info about the conference: https://lnkd.in/eB5hJpea

📰"Enabling Performance Portability on the LiGen Drug Discovery Pipeline" has been published in the "Future Generation Computer Systems" Journal! 👏Thank you Gianluca Palermo and Luigi Crisci, Lorenzo Carpentieri, Biagio Cosenza, Gianmarco Accordi, Davide Gadioli, Emanuele Vitali, Andrea Beccari for this news! 💻The paper describes how we achieved performance portability on the LiGen drug discovery software using #SYCL, including limitations and lessons learned. 👉Link: https://lnkd.in/e2Z2Zf3B This publication marks another significant milestone of the #EuroHPC Ligate Project. EuroHPC Joint Undertaking (EuroHPC JU) #DrugDiscovery #ComputationalScience #PerformancePortability #LiGen

Thanks Gianluca Palermo 👏

Thank you Silvano Coletti!