Over the past quarter of a century, there has been rapid development in structural biology, which now can provide solid evidence for understanding the functions of proteins. Concurrently, computational approaches with particular relevance to the chemical biology and drug design (CBDD) field have also incrementally and steadily improved. Today, these methods help elucidate detailed working mechanisms and accelerate the discovery of new chemical modulators of proteins. In recent years, integrating computational simulations and predictions with experimental validation has allowed for more effective explorations of the structure, function and modulation of important therapeutic targets. In this review, we summarize the main advancements in computational methodology development, which are then illustrated by several successful applications in CBDD. Finally, we conclude with a discussion of the current major challenges and future directions in the field.

中文翻译：

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计算化学生物学和药物设计：促进蛋白质结构，功能和调节研究

在过去的25年中，结构生物学得到了飞速发展，现在可以为理解蛋白质的功能提供坚实的证据。同时，与化学生物学和药物设计（CBDD）领域特别相关的计算方法也得到了逐步稳定的改进。如今，这些方法有助于阐明详细的工作机制并加速发现新的蛋白质化学调节剂。近年来，将计算模拟和预测与实验验证相结合，可以更有效地探索重要治疗靶点的结构，功能和调节方式。在这篇综述中，我们总结了计算方法开发的主要进展，然后在CBDD中的一些成功应用中对此进行了说明。