AIRA: AI-based Research Assistant for Active Site Structure and Dynamics from Energy Landscapes

该项目在一个新的云平台上集成了计算和实验方法，该平台提供了访问最先进的能源景观工具以及基于人工智能的生物分子设计和药物发现的帮助。它将Dodrotu Limited、剑桥大学的威尔士小组和牛津大学的Schnell小组结合在一起，提供基于人工智能的能源景观解决方案，用于发现和分析流感药物结合位点和表位，并解释和表征结合机制，其制定方式允许使用核磁共振和设计的快速原型进行实验验证。Dodrotu是一家英国信息技术初创公司，成立于2019年，由牛津大学创新公司孵化。Dodrotu开发了一个安全的端到端加密平台，用于交付应用程序，以增强与人工智能的传统通信。Dodrotu的创始人是Wales Group的成员，在优化、机器学习、信号和自然语言处理、人工神经网络、函数式编程、VoIP和移动技术方面拥有专业知识。David J.Wales教授是剑桥大学化学系理论小组的主席。他为探索分子和凝聚态科学中的能量景观开发了新的理论和计算方法，得到了英国和海外的点名讲座、客座教授和奖项的认可，包括2016年当选为皇家学会成员。贾森·R·施内尔教授是牛津大学生物化学系的小组负责人，也是蛋白质结构和动力学方面的专家。他的团队最近提高了我们对流感的理解，并对甲型流感病毒M1蛋白的高熵区域、聚合和膜结合机制有了详细的了解。我们的目标是提供新的工具，既能极大地加快药物发现速度，又能降低成本。作为该项目的一部分，在对流感进行验证后，新的方法将在分子科学中获得广泛的应用，从健康和疾病中关键蛋白质的小分子靶标，到蛋白质疗法和工业酶的蛋白质设计。

This project integrates computational and experimental approaches in a new cloud platform that provides access to state-of-the-art energy landscapes tools and AI-based assistance for biomolecular design and drug discovery.It brings together Dodrotu Limited, the Wales group at the University of Cambridge, and the Schnell group at the University of Oxford, to deliver an energy landscapes AI-based solution for discovery and analysis of influenza drug-binding sites and epitopes and explanation and characterisation of binding mechanisms, formulated in a way that allows for experimental validation with NMR and rapid prototyping of designs.Dodrotu is a UK information technology services startup established in 2019 and incubated at Oxford University Innovation. Dodrotu has developed a secure, end-to-end encrypted platform for delivery of applications that augment traditional communications with AI. The founders of Dodrotu were members of the Wales Group and have expertise in optimisation, machine learning, signal and natural language processing, artificial neural networks, functional programming, VoIP and mobile technologies.Professor David J. Wales is Chair of the Theory Group in the Chemistry Department at Cambridge University. He has developed new theory and computational methods for exploring energy landscapes in molecular and condensed matter science, which have been recognised by named lectures, visiting professorships, and awards in the UK and overseas, including election to the Royal Society in 2016\.Professor Jason R. Schnell is a group-leader in Oxford University's Department of Biochemistry and an expert in protein structure and dynamics. His group recently advanced our understanding of influenza, and has detailed knowledge of high entropy regions and mechanisms of polymerisation and membrane binding of Influenza A virus M1 protein.Our ambition is to provide new tools that will both greatly speed up drug discovery and lower its costs. After validation on influenza as part of this project, the new methodology will find a wide range of applications in molecular science, from small molecule targeting of key proteins in health and disease, to protein design for protein therapeutics and industrial enzymes.