Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges

Chinese materia medica (CMM) refers to the medicinal substances used in traditional Chinese medicine. In recent years, CMM has become globally prevalent, and scientific research on CMM has increasingly garnered attention. Computer-aided drug design (CADD) has been employed in Western medicine research for many years, contributing significantly to its progress. However, the role of CADD in CMM research has not been systematically reviewed. This review briefly introduces CADD methods in CMM research from the perspectives of computational chemistry (including quantum chemistry, molecular mechanics, and quantum mechanics/molecular mechanics) and informatics (including cheminformatics, bioinformatics, and data mining). Then, it provides an exhaustive discussion of the applications of these CADD methods in CMM research through rich cases. Finally, the review outlines the advantages and challenges of CADD in CMM research. In conclusion, despite the current challenges, CADD still offers unique advantages over traditional experiments. With the development of the CMM industry and computer science, especially driven by artificial intelligence, CADD is poised to play an increasingly pivotal role in advancing CMM research.