Allosteric modulators target topologically distal allosteric sites in order to modulate orthosteric sites, providing enhanced specificity and physiochemical properties. Harnessing allostery for drug discovery is an emerging paradigm in modern pharmaceutics. Allosteric regulation substantially depends on the propagation of allosteric signaling. Delineating allosteric signaling pathways is therefore one of the leading prerequisites for allosteric drug discovery. Allosteric signal transduction is subtle and dynamic, posing challenges for characterization through traditional experimental techniques, but computational strategies promise to provide a solution to this problem. Here, we comprehensively review bioinformatic methods for elucidating allosteric communication, along with their successful applications in allosteric drug design. Current challenges and future perspectives are also discussed. We aim to provide guidance for the future application and optimization of these computational strategies, thereby promoting rational allosteric drug discovery.

变构调节剂靶向拓扑远端变构位点以调节正构位点，提供增强的特异性和物理化学特性。利用变构来发现药物是现代药剂学中的一种新兴范式。变构调节基本上取决于变构信号的传播。因此，描绘变构信号通路是发现变构药物的主要先决条件之一。变构信号转导是微妙而动态的，通过传统的实验技术对表征提出挑战，但计算策略有望为这个问题提供解决方案。在这里，我们全面回顾了用于阐明变构通信的生物信息学方法，以及它们在变构药物设计中的成功应用。还讨论了当前的挑战和未来的前景。我们旨在为这些计算策略的未来应用和优化提供指导，从而促进合理的变构药物发现。