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 offers an excellent opportunity to lower the risk of investment and reduce the time to the patient. Within the LIGATE project, we aim to integrate, extend, and co-design best-in-class European components to design Computer-Aided Drug Design (CADD) solutions exploiting today's high-end supercomputers and tomorrow's Exascale resources, fostering European competitiveness in the field. The proposed LIGATE solution is a fully integrated workflow that enables to deliver the result of a virtual screening campaign for drug discovery with the highest speed along with the highest accuracy. The full automation of the solution and the possibility to run it on multiple supercomputing centers at once permit to run an extreme scale in silico drug discovery campaign in few days to respond promptly for example to a worldwide pandemic crisis.

翻译：如今，数字革命正对制药行业及整个医疗体系产生深远影响。在药物设计与开发过程中引入机器学习、超大规模计算机模拟及大数据分析，为降低投资风险、缩短新药上市周期提供了绝佳契机。在LIGATE项目中，我们致力于整合、扩展并协同设计欧洲顶级组件，开发基于当代高端超级计算机及未来百亿亿级资源的计算机辅助药物设计（CADD）解决方案，以提升欧洲在该领域的竞争力。所提出的LIGATE方案是一套完全集成的工作流，能够以最快速度与最高精度交付虚拟筛选药物发现结果。该方案的完全自动化特性及在多个超算中心同时运行的能力，使其可在数日内完成超大规模计算机药物发现任务，例如为应对全球性大流行危机提供快速响应。