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

基于下一代量子计算的酶靶向药物发现方法

基本信息

批准号：
10075020
负责人：
金额：
$ 42.09万
依托单位：
KUANO LTD
依托单位国家：
英国
项目类别：
Feasibility Studies
财政年份：
2023
资助国家：
英国
起止时间：
2023 至无数据
项目状态：
未结题

来源：
https://gtr.ukri.org/projects?ref=10075020
关键词：
next generation quantum computing based

项目摘要

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.

Kuano是一家科技创业公司，致力于为制药行业带来最新的创新和药物发现技术。作为长期战略的一部分，他们正在开发先进的模拟方法，以复杂的量子系统为目标。这项可行性研究旨在利用新的算法来研究药物设计目标的关键细节，这些目标是使用近期量子计算的替代技术无法实现的。Kuano打算利用模拟来解决量子复杂药物靶标，如含金属酶（metallo酶）。这些系统表现出复杂的远程相互作用（称为“相关性”），这在很大程度上是传统计算方法无法实现的。该公司之前开发了一个平台，能够选择这些目标的最重要区域，以实现概念模拟验证。该项目将以此为基础，将现有平台与量子计算资源联系起来，并使用新的计算方法，捕捉与金属酶（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Andrew Green教授和国家量子计算中心（NQCC）合作。格林教授是化学系统建模量子计算算法方面的专家，他将帮助开发和测试模拟方法。NQCC将在访问和使用量子计算资源方面提供支持。该项目将为Kuano药物设计平台提供一个新的模拟引擎，旨在解锁具有中高纠缠水平的靶标，为Kuano和英国药物开发行业提供一个阶段性的改变。