A next-generation quantum computing based approach to enzyme targeted drug discovery

Kuano是一家科技生物初创公司，致力于将药物发现的最新创新和技术引入制药业。作为解锁目前无法下药的酶的长期战略的一部分，他们正在开发针对复杂量子系统的先进模拟方法。这项可行性研究旨在利用新的算法来研究使用短期量子计算的替代技术无法获得的药物设计目标的关键细节。Kuano打算使用模拟来处理量子复杂药物目标，如含有金属的酶(金属酶)。这些系统表现出复杂的长程相互作用(称为“关联”)，这在很大程度上是传统计算方法无法实现的。该公司此前开发了一个平台，能够选择此类目标的最重要区域，以实现概念验证模拟。该项目将在此基础上将现有平台与量子计算资源联系起来，并能够使用新的计算来捕获与金属酶(以及其他工业应用)特别相关的动态特征。Kuano与伦敦大学学院(UCL)的安德鲁·格林教授和国家量子计算中心(NQCC)合作。格林教授是为化学系统建模的量子计算算法方面的专家，他将帮助开发和基准模拟方法。NQCC将在访问和使用量子计算资源方面提供支持。项目成果将是Kuano药物设计平台的新模拟引擎，旨在解锁具有中高水平纠缠的目标，为Kuano和英国药物开发行业提供跨越式的改变。

Kuano is a techbio startup dedicated to bringing the latest innovation and technology for drug discovery to the pharmaceutical industry. As part of their long term strategy to unlock currently undruggable enzymes they are developing advanced simulation approaches to target complex quantum systems.This Feasibility Study seeks to exploit novel algorithms to study key details of drug design targets inaccessible to alternative technologies using near term quantum computing.Kuano intends to use simulation to tackle quantum complex drug targets such as metal containing enzymes (metalloenzymes). These systems exhibit complicated long range interactions (called "correlations") that are largely inaccessible to conventional computational approaches. The company has previously developed a platform capable of selecting the most important regions of such targets to enable proof of concept simulations. This project will build on this to link the existing platform to quantum computing resources and to enable the use of new calculations that capture dynamic features particularly relevant in metalloenzymes (as well as other industrial applications).Kuano has partnered with Professor Andrew Green of University College London (UCL) and the National Quantum Computing Centre (NQCC). Professor Green is an expert in quantum computing algorithms for modelling chemical systems and will help develop and benchmark simulation approaches. NQCC will provide support in accessing and using quantum computing resources.The project output will be a new simulation engine for the Kuano drug design platform designed to unlock targets with intermediate-to-high levels of entanglement, providing a step-change for Kuano and the UK drug development industry.