Metallodrugs are extensively used to treat and diagnose distinct disease types. The unique physical–chemical properties of metal ions offer tantalizing opportunities to tailor effective scaffolds for selectively targeting specific biomolecules. Modern experimental techniques have collected a large body of structural data concerning the interactions of metallodrugs with their biomolecular targets, although being unable to exhaustively assess the molecular basis of their mechanism of action.

In this scenario, the complementary use of accurate computational methods allows uncovering the minutiae of metallodrugs/targets interactions and their underlying mechanism of action at an atomic-level of detail. This knowledge is increasingly perceived as an invaluable requirement to rationally devise novel and selective metallodrugs. Building on literature studies, selected largely from the last 2 years, this compendium encompasses a cross-section of the current role, advances, and challenges met by computer simulations to decipher the mechanistic intricacies of prototypical metallodrugs.

金属药物广泛用于治疗和诊断不同的疾病类型。金属离子独特的物理化学性质为定制有效支架以选择性靶向特定生物分子提供了诱人的机会。现代实验技术收集了大量关于金属药物与其生物分子靶标相互作用的结构数据，但无法详尽评估其作用机制的分子基础。

在这种情况下，准确计算方法的补充使用允许在原子级别的细节上揭示金属药物/靶标相互作用的细节及其潜在的作用机制。这种知识越来越被认为是合理设计新颖和选择性金属药物的宝贵要求。该纲要以文献研究为基础，主要选自过去 2 年，涵盖了当前作用、进展和计算机模拟遇到的挑战的横截面，以破译原型金属药物的复杂机制。