Li Xue-Juan, Kong De-Xin, Zhang Hong-Yu
National Key Laboratory of Crop Genetic Improvement, College of Life Science and Technology, Huazhong Agricultural University, Wuhan, PR China.
Curr Drug Discov Technol. 2010 Mar;7(1):22-31. doi: 10.2174/157016310791162749.
Traditional Chinese Medicine (TCM), which has been used for thousands of years to treat diseases, provides unique theoretical and practical methodologies for disease control. With the increasing accumulation of TCM data, it is imperative to study and analyze these resources with modern technologies and to elucidate the molecular mechanisms of TCM therapy. However, the philosophy, framework and technique of TCM are quite different from those of Western medicine, which causes complications when attempting to design modern drug treatments based on TCM. To meet this challenge, some basic chemoinformatics techniques, including molecular similarity searching, virtual screening and inverse docking, have been utilized in an attempt to gain a deeper understanding of TCM and to accelerate the TCM-based drug discovery. Recent progress on the use of chemoinformatics in TCM research will be discussed and an example of the preliminary application of chemoinformatics methods in anticancer drug design will be provided.
传统中医（TCM）已被用于治疗疾病数千年，为疾病控制提供了独特的理论和实践方法。随着中医数据的不断积累，利用现代技术研究和分析这些资源并阐明中医治疗的分子机制势在必行。然而，中医的理念、框架和技术与西医有很大不同，这在试图基于中医设计现代药物治疗时会引发复杂性。为应对这一挑战，一些基本的化学信息学技术，包括分子相似性搜索、虚拟筛选和反向对接，已被用于试图更深入地理解中医并加速基于中医的药物发现。将讨论化学信息学在中医研究中的最新进展，并提供化学信息学方法在抗癌药物设计中的初步应用实例。
