Quantum mechanics implementation in drug-design workflows: does it really help?
Quantum mechanics implementation in drug-design workflows: does it really help?
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DOI：
10.2147/dddt.s126344
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Soliman ME
中科院分区：
文献类型：
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作者：
Arodola OA;Soliman ME
制药行业正在逐步运作的时代，开发成本不断受到压力，需要更高比例的药物，药物发现过程是一个试错运行。随着新药的发现而流入的利润一直是该行业跟上步伐并跟上对药物无止境的需求的动力。使用计算机工具找到与靶蛋白结合的分子的过程使得计算化学成为学术研究和制药工业中药物发现的宝贵工具。然而，许多蛋白质-配体相互作用的复杂性挑战了常用经验方法的准确性和效率。量子力学（QM）在药物-蛋白质相互作用中的有用性怎么强调都不过分;然而，这种方法在某些经验方法中意义不大。在这篇综述中，我们讨论了最近的发展，和应用，QM医学相关的生物分子。我们批判性地讨论了不同类型的QM为基础的方法和他们提出的应用程序，将它们纳入药物设计和发现的工作流程，同时试图回答一个关键的问题：是基于QM的方法的真实的帮助药物设计和发现的研究和行业？
The pharmaceutical industry is progressively operating in an era where development costs are constantly under pressure, higher percentages of drugs are demanded, and the drug-discovery process is a trial-and-error run. The profit that flows in with the discovery of new drugs has always been the motivation for the industry to keep up the pace and keep abreast with the endless demand for medicines. The process of finding a molecule that binds to the target protein using in silico tools has made computational chemistry a valuable tool in drug discovery in both academic research and pharmaceutical industry. However, the complexity of many protein–ligand interactions challenges the accuracy and efficiency of the commonly used empirical methods. The usefulness of quantum mechanics (QM) in drug–protein interaction cannot be overemphasized; however, this approach has little significance in some empirical methods. In this review, we discuss recent developments in, and application of, QM to medically relevant biomolecules. We critically discuss the different types of QM-based methods and their proposed application to incorporating them into drug-design and -discovery workflows while trying to answer a critical question: are QM-based methods of real help in drug-design and -discovery research and industry?