Natural products (NPs), also known as secondary metabolites, are produced in bacteria, fungi, and plants. NPs represent a rich source of antibacterial, antifungal, and anticancer agents. Recent advances in DNA sequencing technologies and bioinformatics unveiled nature's great potential for synthesizing numerous NPs that may confer unprecedented structural and biological features. However, discovering novel bioactive NPs by genome mining remains a challenge. Moreover, even with interesting bioactivity, the low productivity of many NPs significantly limits their practical applications. Here we discuss the progress in developing bioinformatics tools for efficient discovery of bioactive NPs. In addition, we highlight computational methods for optimizing the productivity of NPs of pharmaceutical importance.

天然产物（NP），也称为次级代谢产物，是在细菌、真菌和植物中产生的。纳米颗粒代表了抗菌、抗真菌和抗癌药物的丰富来源。DNA测序技术和生物信息学的最新进展揭示了自然界合成众多纳米粒子的巨大潜力，这些纳米粒子可能赋予前所未有的结构和生物学特征。然而，通过基因组挖掘发现新型生物活性纳米颗粒仍然是一个挑战。此外，即使具有有趣的生物活性，许多纳米颗粒的低生产率也严重限制了它们的实际应用。在这里，我们讨论开发生物信息学工具以有效发现生物活性纳米颗粒的进展。此外，我们还重点介绍了优化具有制药重要性的纳米粒子生产力的计算方法。