中藥小分子與生物體內(nèi)靶標蛋白的相互作用是中藥發(fā)揮藥理作用的基礎(chǔ)，現(xiàn)代科學(xué)技術(shù)的發(fā)展和藥物作用靶標的揭示為中藥活性成分的研究提供了新的技術(shù)和手段。基于已知的藥物作用靶標，闡明中藥的有效成分及其作用機制已成為中藥學(xué)研究和發(fā)展的重要方向?；诨瘜W(xué)和生物技術(shù)與計算機虛擬篩選技術(shù)兩大視角，總結(jié)了親和超濾質(zhì)譜技術(shù)、分子生物色譜技術(shù)、磁珠富集技術(shù)、等離子共振技術(shù)、生物膜干涉技術(shù)、分子對接技術(shù)、藥效團模型和機器學(xué)習(xí)8種基于藥物靶標識別中藥活性成分的研究方法與應(yīng)用現(xiàn)狀，以期補充傳統(tǒng)藥物發(fā)現(xiàn)的方法，為該領(lǐng)域研究提供借鑒與參考。

The interaction between small molecules of traditional Chinese medicine (TCM) and target proteins in vivo is the basis of its pharmacological effects. The development of modern science and technology and the discovery of drug targets provide new techniques and methods for the research of active ingredients of TCM. Based on known drug action target, it is an important direction of research and development of TCM to reveal the active ingredients and its mechanism of action by using modern science and technology. Based on chemical and biological technology and computer virtual screening technology, eight research methods and application status of identifying active components of TCM based on drug target including affinity ultrafiltration mass spectrometry, molecular biochromatography, magnetic bead enrichment, surface plasmon resonance, biolayer interferometry, molecular docking technology, pharmacophore model and machine learning are summarized, with a view to supplementing the traditional methods of drug discovery and providing references for the researchers in this field.

國家自然科學(xué)基金資助項目（82141209）