(29th-January-2020)
At present, calculations are most active in the pharmaceutical field at the stage of searching for compounds that bind to the causative molecule (search for the hit compound in the figure above).
Collecting a large number of compounds (this is called a “compound library”), mixing the causal molecules and compounds one after another, and performing this experiment requires time and effort. A method called high-throughput screening using automated equipment has been used.
High-throughput screening robots (From the website of the Strategic Training Program for Next-Generation Cancer Research Seeds)
Equipped with a dispensing device, it can react many compounds with the causative molecule at once.
This operation is calculated by virtual screening. Create a keyhole shape for the causative molecule in the computer, and check whether various compounds enter there. The entry of a compound into the cavity of the causative molecule is called "docking".
The first software for docking in a computer was DOCK, developed in 1982 by Kunz et al. Of the United States. Kunz et al. Used a computer called myoglobin, whose three-dimensional structure had already been experimentally known at that time, and used a computer called Digital Equipment Corporation (DEC) PDP-11 / 70, a 16-bit minicomputer. As (at that time), the calculation revealed how the compound enters the cavity. It is a computer that is smaller and cheaper than a large computer), and the calculation time was several hours.
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