Polyketide synthases (PKS) produce polyketides, a large group of secondary metabolites produced in bacteria, fungi, plants and certain animal families. PKSs have a huge potential to biosynthesize high-value active pharmaceuticals, agrochemicals, biofuels and industrial chemicals, among others. Additionally, they present ideal opportunities to engineer new polyketides, and the latter chemical novelty can result in even better, or at least alternative, active molecules to the existing ones. We present the structure, catalysis and altogether machinery of the PKS, as well as their enzyme engineering and applications in biotechnology. We also briefly discuss the current progress on the study of PKSs by computational chemists, and the fact that PKS reactivity and catalysis remain, presently, almost open fields for the computational chemist to explore.

聚酮化合物合成酶 (PKS) 产生聚酮化合物，这是在细菌、真菌、植物和某些动物家族中产生的一大类次生代谢物。PKS 在生物合成高价值活性药物、农用化学品、生物燃料和工业化学品等方面具有巨大潜力。此外，它们为设计新的聚酮化合物提供了理想的机会，后者的化学新颖性可以产生更好的，或者至少是现有分子的替代活性分子。我们介绍了 PKS 的结构、催化和整体机制，以及它们的酶工程和在生物技术中的应用。我们还简要讨论了计算化学家对 PKS 研究的当前进展，以及 PKS 反应性和催化作用目前几乎是计算化学家探索的开放领域。