Brooijmans Natasja, Kuntz Irwin D
Chemistry and Chemical Biology Graduate Program University of California San Francisco, San Francisco, California 94143-2240, USA.
Annu Rev Biophys Biomol Struct. 2003;32:335-73. doi: 10.1146/annurev.biophys.32.110601.142532. Epub 2003 Jan 28.
Molecular docking is an invaluable tool in modern drug discovery. This review focuses on methodological developments relevant to the field of molecular docking. The forces important in molecular recognition are reviewed and followed by a discussion of how different scoring functions account for these forces. More recent applications of computational chemistry tools involve library design and database screening. Last, we summarize several critical methodological issues that must be addressed in future developments.
分子对接是现代药物发现中一项非常有价值的工具。本综述聚焦于与分子对接领域相关的方法学进展。回顾了分子识别中重要的作用力，随后讨论了不同的评分函数如何解释这些作用力。计算化学工具的最新应用涉及文库设计和数据库筛选。最后，我们总结了未来发展中必须解决的几个关键方法学问题。
