Molecular docking: a powerful approach for structure-based drug discovery.
Molecular docking: a powerful approach for structure-based drug discovery.
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DOI：
10.2174/157340911795677602
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发表时间：
2011-06
影响因子：
1.7
通讯作者：
Cui M
中科院分区：
文献类型：
--
作者：
Meng XY;Zhang HX;Mezei M;Cui M
分子对接已经成为药物发现的越来越重要的工具。在本文中，我们简要介绍了现有的分子对接方法，以及它们在药物发现中的发展和应用。概述了相关的基本理论，包括抽样算法和评分函数。还讨论了现有对接软件的差异和性能。灵活的受体分子对接方法，特别是那些包括受体骨架柔性的方法，对现有的对接方法是一个挑战。提出了一种基于局部移动蒙特卡罗(LMMC)的方法，作为柔性受体对接问题的潜在解决方案。列举了分子对接方法在药物发现中的三个应用实例。
Molecular docking has become an increasingly important tool for drug discovery. In this review, we present a brief introduction of the available molecular docking methods, and their development and applications in drug discovery. The relevant basic theories, including sampling algorithms and scoring functions, are summarized. The differences in and performance of available docking software are also discussed. Flexible receptor molecular docking approaches, especially those including backbone flexibility in receptors, are a challenge for available docking methods. A recently developed Local Move Monte Carlo (LMMC) based approach is introduced as a potential solution to flexible receptor docking problems. Three application examples of molecular docking approaches for drug discovery are provided.