The process of creating a new medication is difficult, costly, time-consuming, and hazardous. The traditional drug discovery process is thought to require up to 15 years and more than USD 1 billion before a new medication is ready for the market. Thankfully, new methods have recently emerged, altering this situation. To improve the effectiveness of the drug development process, numerous innovative tools and approaches have been created, and computational techniques are now an essential part of many drug discovery initiatives. Many discovery efforts employ strategies like ligand- or structure-based virtual screening, which range from hit identification to lead optimization. In the case of developing possible anticancer medications as well as potential drugs, various computer approaches have shown to be highly influential throughout time and have yielded valuable insights into the field of cancer research. Concept of rational design is discussed in this article, and showcase a few of the most exemplary molecules discovered through its application.