Ligand-based methods use only ligand information for predicting activity depending on its similarity/dissimilarity to previously known active ligands. The article discusses theory behind the most important methods and recent successful applications. Structure-based approaches include ligand docking, pharmacophore, and ligand design methods.
Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. These methods are broadly classified as either structure-based or ligand-based methods. Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades.
