Abstract: The various embodiments herein provide a new method of selecting novel anti-cancer herbs using cheminformatics tools. The method involves collecting the herbs having synergistic activity with anti-cancer compounds and categorizing the herbs as synergistic plants (SP). The bioactive compounds are selected from the SP and categorized into synergistic compounds collection (SCC). A similarity search is performed using the selected bioactive compounds through available databases to select similar compounds that are categorized as similar synergistic compounds (SSC). A herbal source for the SSC is searched and categorized as similar herbal synergistic compounds (SHSC). The novelty of the SHSC in cancer treatment is confirmed. The novel herbs are categorized as novel candidate herbs (NCH). The synergistic activity of the resulted herbs (NCH) is confirmed by performing in vitro bioassay.