 Computational methods have become essential tools in the drug discovery and development process. These methods include structure-based and ligand-based approaches, such as virtual high-throughput screening, protein structure prediction, protein-ligand docking, pharmacophore modeling, and quantitative structure activity relationship, QSAR, analysis. These methods have been successfully applied to the identification of novel compounds with desired properties, as well as the optimization of existing drugs. This article was authored by Sumudu Pili-Linanda and Stefan Lindert.