药物靶标预测技术在中药网络药理学中应用.docVIP

药物靶标预测技术在中药网络药理学中应用 　　[摘要]近年来，随着网络药理学逐渐兴起，特别是“网络靶标”概念的提出，引发了中医药新的研究热潮。其所强调的整体性与系统性和中医药理论不谋而合，能够很好的解释中医药的深刻内涵，包括中药作用机制解释，药效物质的寻找，君臣佐使配伍机制阐释等，更加适合中医药的学术特点和实际。而如何高效快速地识别大量的药物与靶标蛋白间的相互作用则成为中药网络药理学研究中的一个关键问题。药物-靶标相互预测技术作为一种高效而高通量的手段，能够减少成本，快速预测成分靶标，为中药网络药理学的应用奠定基础。事实上，针对庞大的化合物和靶标数据库，不同的预测方法和技术都被开发出来，并用于预测药物和靶标的关系，且已经有许多虚拟筛选技术成功的应用于网络药理学中。根据预测原理的不同，药物-靶标相互预测技术和策略大致可以分为4类，即基于配体的预测方法，基于靶标的预测方法，机器学习方法和组合应用的预测方法。该文就药物靶标预测方法及其在中药网络药理学的应用现状进行较系统的阐述，希望能够为广大中药研究者提供有益的参考和借鉴。 　　[关键词]药物靶标预测技术；中药网络药理学；基于配体的预测方法；基于靶标的预测方法；机器学习方法 　　[Abstract]In recent years， network pharmacology has been developed rapidly， and especially， the concept of ″network target″ has brought a new era in the field of traditional Chinese medicine （TCM）. The integrity and systematicness emphasized in network pharmacology comply with the characteristics of holistic view and treatment in Chinese medicine. It can provide deeper insights into the underlying mechanisms of TCM theories， including the illustration on action mechanism of Chinese medicine， selection of pharmacodynamic materials and the combination principles of various Chinese herbs， etc. Therefore， this theory is more suitable for TCM academic characteristics and practical conditions. The key problem in network pharmacology is how to efficiently and quickly identify the interactions between large amounts of drugs and target proteins. As an efficient and high throughput way， drug-target prediction technology can reduce costs， quickly predict the component targets， and provide foundation for the application of TCM network pharmacology. In view of the large amount of compounds and target databases， different prediction methods and technologies have been developed， and used to predict the drug-target interactions. Many virtual screening technologies have been successfully applied to network pharmacology. Based on different prediction principles， drug-target prediction technology can be generally divided into four types： ligand-based prediction， receptor-b