Natural products and medicinal plants have been extremely important contributors to the field of drug development due to their ability to bind to and change cellular targets that have been linked to cancer. On the other hand, when it comes to the quest for alternative treatments for cancer, bioinformatics and databases are of critical importance to the field of cancer research. The knowledge of drug-target interactions, the prediction of therapeutic efficacy and side effects, the identification of novel drug targets, and the repurposing of current medications are all made easier by computer-aided drug design and network pharmacology. Through the use of bioinformatics, researchers are able to get a more in-depth understanding of the biology behind cancer and speed up the process of developing plant-based therapy options that are effective, safe, affordable and available. In this chapter, we provide a comprehensive review of computer-aided drug design and network pharmacology together with their importance in plant-based drug discovery in the era of cancer.