What
is Virtual Screening (VS)?
An increasing number of three-dimensional structures of macromolecules such as
proteins and DNA have been reported in recent years. At the same time free
structure data base, in which numerous numbers of small molecules are
accumulated and classified in terms of physico-chemical properties, have been
made available for the pubric. On the other hand, docking application tools, in
which ligand-macromolecule interactions are specified and scored in terms of
binding free energy between the ligand and the macromolecule, have made a
remarkable progress in their accuracy and speed, although molecular docking is
en extremely demanding task for computer resources. Molecular docking currently
plays an essential role both in the study of the macromolecular ligand
interaction and in the drug design.
Thanks to all these advancements in structure data bases and application soft
wares, a high-through-put virtual screening technology, in which one can screen
throusands of compounds for their affinity against a target macromolecule, have
been developed and utilized for the drug discovery.
○ an example of the output
This is an example of the output file observed by Vim. A user can copy this
output, and pasted it in Excel. Then, a user can sort
the data by ascending or descending order. Furthermore, a user can make a table
or figure when needed.
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