(30th-January-2020)
The shape of the hollow and the chemical formula of the compound are images.
PDP-11 / 70 (Photo courtesy of Joe Mabel)
The PDP-11 / 70 series was widely used because of its ease of writing programs. It is said that the computing performance was about one hundred millionth of that of "K computer".
Since the birth of DOCK, a number of docking software have been developed and improved with advances in computers. Today, pharmaceutical companies use docking software to perform virtual screening.
There are three factors behind virtual screening. One is the advancement of the technology for elucidating the three-dimensional structure of a protein (such as X-ray structure analysis), and the second is that the three-dimensional structure is known. The second is to identify compounds (including shape information) that are drug candidates. The collected database has been maintained. And third, the ability of computers has increased.
Performing high-throughput screening requires equipment, manpower, and time, and costs for purchasing and synthesizing compounds are high, but virtual screening enables low-cost and quick screening. In addition, high-throughput screening can examine only the actually collected compounds (at most tens of thousands), while virtual screening can examine all the compounds in the database (millions to tens of millions). Species) further. Compounds that do not exist in real life can be examined by forming them in a computer, which expands the range of drug candidates.
Furthermore, even if the structure of the causative molecule is not known, if the structure of a similar molecule is known, it can be estimated based on that structure. This is called homology modeling and is a technique that can be performed only in a computer.
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