Prioritization of drug candidates is a crucial stage in the drug development process, requiring effective and economical approaches to find potential molecules. This chapter focuses on the transformative role of computer-aided drug discovery (CADD) techniques, specifically virtual screening, molecular docking, and molecular dynamics (MD) simulations, in streamlining this process. Computational methods are utilized by CADD to predict the interactions between drug candidates and biological targets, thereby improving the selection and optimization of potential therapeutics. Virtual screening enables the rapid evaluation of vast compound libraries, identifying molecules with high binding affinity and specificity. Molecular docking provides detailed insights into the preferred orientation and binding modes of these molecules within target proteins, facilitating rational drug design. MD simulations offer a dynamic perspective on protein-ligand interactions, revealing the stability and conformational changes of biomolecular complexes over time. By using these methods, scientists can effectively traverse the process of discovering new drugs, enhancing the likelihood of success for potential compounds and decreasing the expenses associated with their development. This chapter emphasizes the significance of computational tools for modern drug discovery, demonstrating their influence through specific examples and case studies.