Abstract: Molecular Docking provides an array of valuable tools for drug design and analysis. Simple visualization of molecules and easy access to structural databases has become essential components on the desktop of the medicinal chemist. Commercial software programs continue to expand upon the core user interface. New algorithms from industry and academia are quickly incorporated into the high end packages. Public domain packages are becoming more stable and offering functionality that rivals some of the commercial offerings computers continue to double in speed every year and a half while graphic displays became more sophisticated and intuitive. All of these elements make molecular docking an integral part of drug design. It continues to extend its role in exciting new techniques such as computational enzymology, genomics, and proteomic search engines.
