Natural products have long been a valuable resource for medicine, significantly contributing to pharmacotherapy. However, harnessing their potential in drug discovery poses various challenges, including understanding their mechanism of action. To address these obstacles, computer simulations have emerged as powerful tools that expedite the discovery of natural products. This talk provides an overview of natural products and the role of computational techniques in drug design. It delves into several success stories involving the development of our in-silico pipeline and its quantifiable contributions to discovering natural products. Furthermore, noteworthy herbal medicines uncovered by our pipeline, explored in the medical community for treating enlarged prostate (BPH), will also be highlighted.