Integrating sophisticated computer techniques has fundamentally changed the terrain of drug discovery and development. From molecular modelling and structure-based approaches to ligand-based strategies and creative de novo design techniques, these computational tools have greatly improved our capacity to find and create new therapeutic medicines. Constant improvement and integration of these techniques promise to propel more discoveries as the area develops. This review clarifies the fundamental ideas and uses of several computational techniques, giving a whole picture of their contributions to drug development. Future developments have great promise from high-resolution structural data, advanced algorithms, and developing technologies, including artificial intelligence. However, the intricacy and variety of these approaches call for sophisticated knowledge and ongoing adaptation to match the fast developments in the area.