Molecular docking is a study of how two or more molecular structures, for
example drug and enzyme or receptor of protein, t 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 nding 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.
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