Despite these efforts, the cancer drug development research field continues to be incredibly difficult, and therapeutic advancements have not yet produced the desired clinical outcomes. Breast cancer (BC) continues to rank among all cancer types as one of the most dangerous diseases, accounting for a significant portion of cancer-related deaths among women globally, and the number of cases that are identified each year is rising. As a result, a new direction in research has emerged that sought to explain how drugs work, predict drug resistance, and identify biomarkers for numerous diseases. Drug design aims to locate a molecule with the right chemical and geometric properties to stick to a specific site on a protein target. It's difficult to discover new medicines. Structure-based and ligand-based drug design are the two main methods used in the pharmaceutical industry today. The key to developing drugs was understanding protein structure and function, for which contemporary methods based on combinatorial approaches like proteomics, genomics, and bioinformatics were applied. It's crucial to determine which cell or tissue the medicine will target in order to properly and profitably design a new drug. The main aim of this article is to impart a succinct introduction to computer-aided drug design, which is crucial to contemporary medical research and has a bright future in the development of novel treatments with less time and financial investment