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There is a constant demand to develop new,effective,and affordable anti-cancer drugs.The traditional Chinese medicine(TCM)is a valuable and alternative resource for identifying novel anti-cancer agents.In this study,we aim to identify the anti-cancer compounds and plants from the TCM database by using cheminformatics.We first predicted 5278 anti-cancer compounds from TCM database.The top 346 compounds were highly potent active in the 60 cell lines test.Similarity analysis revealed that 75%of the 5278 compounds are highly similar to the approved anti-cancer drugs.Based on the predicted anti-cancer compounds,we identified 57 anti-cancer plants by activity enrichment.The identified plants are widely distributed in 46 genera and 28 families,which broadens the scope of the anti-cancer drug screening.Finally,we constructed a network of predicted anti-cancer plants and approved drugs based on the above results.The network highlighted the supportive role of the predicted plant in the development of anti-cancer drug and suggested different molecular anti-cancer mechanisms of the plants.Our study suggests that the predicted compounds and plants from TCM database offer an attractive starting point and a broader scope to mine for potential anti-cancer agents.