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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