Protein Docking

Molecular docking is a study of how two or more molecular structures, for example drug and enzyme or receptor of protein, fit together. In other words, the problem is like solving a 3-dimensional puzzle. For example, the action of a harmful protein in human body may be prohibited by finding an inhibitor, which binds to that particular protein. Molecular docking softwares are mainly used in drug research industry. The most important application of docking software is virtual screening. In virtual screening the most interesting and promising molecules are selected from an existing database for further research. This places demands on the used computational method; it must be fast and reliable. Another application is the research of molecular complexes.