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Preclinical development consists of a series of tests that ensure the safety and efficacy of a new therapeutic compound before it is tested in humans. There are four main phases to this process. First, safety pharmacology tests are conducted to ensure the drug does not produce any acutely harmful effects. These tests examine parameters such as bronchoconstriction, cardiac dysrhythmias, blood pressure changes, and ataxia. Next, preliminary toxicological testing is performed to determine the...
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The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
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The issues and trends in healthcare delivery are constantly changing. The COVID-19 pandemic is one recent issue that wreaked havoc on healthcare systems, causing a shortage of healthcare workers, high demand for medicines and supplies, and increased medical expenditure due to a lack of insurance. Other issues include rising healthcare costs and care fragmentation.
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药物开发的未来与量子计算的发展

Bhushan Bonde1,2, Pratik Patil3,4, Bhaskar Choubey4,5

  • 1Evotec (UK) Ltd., Oxfordshire, UK. bhushan.bonde@evotec.com.

Methods in molecular biology (Clifton, N.J.)
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PubMed
概括

量子计算 (QC) 正通过加速复杂过程来彻底改变药物发现. 这项技术为诸如蛋白质折叠和分子对接等挑战提供了新的解决方案,大大减少了开发时间和成本.

关键词:
药物开发 药物开发药物发现 药物发现混合计算是一种混合计算.这是一个杂的中等规模量子 (NISQ) 时代.蛋白质折叠过程中的蛋白质折叠量子计算是一种量子计算.变量量子自溶解器 (VQE) 是一个变量量子自溶解器.

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科学领域:

  • 计算化学是一种计算化学.
  • 量子计算应用程序 量子计算应用程序
  • 药物的发现和开发.

背景情况:

  • 传统药物开发是漫长而昂贵的过程.
  • 计算模型的进步,包括人工智能和机器学习,正在加速研究.
  • 量子计算 (QC) 为制药研究提供了一种变革性的方法.

研究的目的:

  • 为药物开发引入量子计算 (QC).
  • 探索QC如何应对药物发现方面的挑战.
  • 讨论QC在这个领域的基础,应用和局限性.

主要方法:

  • 审查量子计算的基本原理和哈密尔顿理论.
  • 将质量控制原则应用于药物发现挑战.
  • 检查噪音中等规模量子 (NISQ) 时代的方法及其局限性.

主要成果:

  • QC可以帮助蛋白质折叠模拟.
  • 质量控制协助分子对接过程.
  • QC增强了基于AI/ML的药物设计优化.

结论:

  • 量子计算为克服药物发现障碍提供了重大机会.
  • 目前的NISQ时代方法尽管有局限性,但提供了实际应用.
  • 质量控制领域面临着挑战,同时也为未来的制药创新提供了有前途的途径.