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量子计算在药物研发领域的未来。

The Future of Drug Development with Quantum Computing.

机构信息

Evotec (UK) Ltd., Oxfordshire, UK.

Digital Futures Institute, University of Suffolk, Ipswich, UK.

出版信息

Methods Mol Biol. 2024;2716:153-179. doi: 10.1007/978-1-0716-3449-3_7.


DOI:10.1007/978-1-0716-3449-3_7
PMID:37702939
Abstract

Novel medication development is a time-consuming and expensive multistage procedure. Recent technology developments have lowered timeframes, complexity, and cost dramatically. Current research projects are driven by AI and machine learning computational models. This chapter will introduce quantum computing (QC) to drug development issues and provide an in-depth discussion of how quantum computing may be used to solve various drug discovery problems. We will first discuss the fundamentals of QC, a review of known Hamiltonians, how to apply Hamiltonians to drug discovery challenges, and what the noisy intermediate-scale quantum (NISQ) era methods and their limitations are.We will further discuss how these NISQ era techniques can aid with specific drug discovery challenges, including protein folding, molecular docking, AI-/ML-based optimization, and novel modalities for small molecules and RNA secondary structures. Consequently, we will discuss the latest QC landscape's opportunities and challenges.

摘要

新药开发是一个耗时耗钱的多阶段过程。最近的技术发展大大缩短了时间、降低了复杂性和成本。当前的研究项目由人工智能和机器学习计算模型驱动。本章将介绍量子计算(QC)在药物开发问题中的应用,并深入讨论量子计算如何用于解决各种药物发现问题。我们将首先讨论 QC 的基本原理、已知哈密顿量的综述、如何将哈密顿量应用于药物发现挑战,以及嘈杂的中等规模量子(NISQ)时代的方法及其局限性。我们将进一步讨论这些 NISQ 时代的技术如何帮助解决特定的药物发现挑战,包括蛋白质折叠、分子对接、基于人工智能/机器学习的优化,以及小分子和 RNA 二级结构的新模态。因此,我们将讨论最新的 QC 景观的机遇和挑战。

相似文献

[1]
The Future of Drug Development with Quantum Computing.

Methods Mol Biol. 2024

[2]
Quantum computing for near-term applications in generative chemistry and drug discovery.

Drug Discov Today. 2023-8

[3]
Variational Quantum-Neural Hybrid Eigensolver.

Phys Rev Lett. 2022-3-25

[4]
Wave Function Adapted Hamiltonians for Quantum Computing.

J Chem Theory Comput. 2022-2-8

[5]
[Chemical simulations of quantum systems using quantum computers - review of algorithms and their experimental verification].

Postepy Biochem. 2024-7-1

[6]
Quantum Computing in the Next-Generation Computational Biology Landscape: From Protein Folding to Molecular Dynamics.

Mol Biotechnol. 2024-2

[7]
Applications of noisy quantum computing and quantum error mitigation to "adamantaneland": a benchmarking study for quantum chemistry.

Phys Chem Chem Phys. 2024-1-31

[8]
Quantum computing's potential for drug discovery: Early stage industry dynamics.

Drug Discov Today. 2021-7

[9]
Artificial Intelligence and Quantum Computing as the Next Pharma Disruptors.

Methods Mol Biol. 2022

[10]
Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States.

J Chem Theory Comput. 2024-3-26

引用本文的文献

[1]
The Potential Role of Quantum Computing in Biomedicine and Healthcare: The Next Frontier Beyond Artificial Intelligence.

Cureus. 2025-4-22

[2]
Quantum Computing in Medicine.

Med Sci (Basel). 2024-11-17

本文引用的文献

[1]
Leveraging quantum computing for dynamic analyses of logical networks in systems biology.

Patterns (N Y). 2023-3-10

[2]
Quantum computing reduces systemic risk in financial networks.

Sci Rep. 2023-3-9

[3]
Are quantum computers about to break online privacy?

Nature. 2023-1

[4]
Insights from incorporating quantum computing into drug design workflows.

Bioinformatics. 2023-1-1

[5]
Sampling rare conformational transitions with a quantum computer.

Sci Rep. 2022-9-29

[6]
Variational quantum support vector machine based on [Formula: see text] matrix expansion and variational universal-quantum-state generator.

Sci Rep. 2022-4-26

[7]
The race to save the Internet from quantum hackers.

Nature. 2022-2

[8]
Genome assembly using quantum and quantum-inspired annealing.

Sci Rep. 2021-6-23

[9]
Ab initio molecular dynamics on quantum computers.

J Chem Phys. 2021-4-28

[10]
Photosynthesis tunes quantum-mechanical mixing of electronic and vibrational states to steer exciton energy transfer.

Proc Natl Acad Sci U S A. 2021-3-16

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