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:今天数字革命正在对制药行业和整个医疗保健系统产生巨大影响。在药物设计和开发过程中实施机器学习、极端规模计算机模拟和大数据分析为降低投资风险、缩短向患者提供药物的时间提供了绝佳机会。LIGATE项目旨在集成、扩展和共同设计最优等欧洲成分,设计利用今天高端超级计算机和明日Exascale资源的计算机辅助药物设计(CADD)解决方案,促进欧洲在该领域的竞争力。LIGATE提出的解决方案是完全集成的工作流程,能够以最高的速度和最高的准确性交付药物发现的虚拟筛选活动结果。解决方案的全自动化以及在多个超级计算中心上运行的可能性允许在几天内运行极端规模的药物发现活动,以便迅速回应全球疫情危机。(Proper nouns: LIGATE)