利用计算和仿真方法设计新的生物分子，以利用免疫机制治疗疾病是一个主要挑战。例如，近年来，抗体作为一类重要的治疗药物在多种疾病中得到了广泛应用。在癌症中，受到免疫启发的方法因对与肿瘤相关的抗原及其与人体免疫系统之间的作用机制的更好理解而蓬勃发展。在这里，我们提供了一份主要的最新计算方法的总结，其中这些方法用于设计抗体和抗原，并同时回顾了用于B细胞和T细胞介导的响应的表位鉴定的关键方法。我们重点描述以结构和物理为基础的模型，并优先于纯序列为基础的方法。我们讨论了新方法在工程化具有定制免疫特性的生物分子用于可能的治疗用途中的影响。最后，我们突出了基于结构和物理方法与新兴人工智能技术相结合，用于预测和设计新的抗原、表位和抗体的非凡挑战和机遇。

The design of new biomolecules able to harness immune mechanisms for the treatment of diseases is a prime challenge for computational and simulative approaches. For instance, in recent years, antibodies have emerged as an important class of therapeutics against a spectrum of pathologies. In cancer, immune-inspired approaches are witnessing a surge thanks to a better understanding of tumor-associated antigens and the mechanisms of their engagement or evasion from the human immune system. Here, we provide a summary of the main state-of-the-art computational approaches that are used to design antibodies and antigens, and in parallel, we review key methodologies for epitope identification for both B- and T-cell mediated responses. A special focus is devoted to the description of structure- and physics-based models, privileged over purely sequence-based approaches. We discuss the implications of novel methods in engineering biomolecules with tailored immunological properties for possible therapeutic uses. Finally, we highlight the extraordinary challenges and opportunities presented by the possible integration of structure- and physics-based methods with emerging Artificial Intelligence technologies for the prediction and design of novel antigens, epitopes, and antibodies.