计算机虚拟筛选技术在中药毒性研究中的探索与思考

Exploration and thinking of computer virtual screening technology in toxicity research of traditional Chinese medicine

近年来,中药安全性问题逐渐成为社会关注的热点,尤其是中药毒性研究更是中药研究的重点。因此,寻找高效的技术辅助中药毒性研究尤为关键。计算机虚拟筛选技术具有高效、便捷等优点,经过多年的发展,其技术理论已经趋于成熟,且在多个领域已被成功应用。通过对分子对接、机器学习、毒效团和分子相似性方法4种主要的计算机虚拟筛选技术进行综述,并分析它们在中药毒性研究领域的应用和前景,为从事中药毒性研究的科研人员提供参考。

In recent years,people from all walks of life have paid more and more attention to the safety of traditional Chinese medicine(TCM),especially the toxicity research of TCM.Therefore,it is an urgent task to find an efficient technology to assist the toxicity research of TCM.The computer virtual screening technology has the advantages of high efficiency and convenience.After years of development,its technical theory has become mature and has been successfully applied in many fields.This article reviews the four main computer virtual screening technologies,such as molecular docking,machine learning,toxicophore and molecular similarity methods,and the application prospect of these technologies in the field of toxicity research of TCM are analyzed,aiming to provide reference for researchers engaged in toxicity research of TCM.