Drug virtual screening method
A virtual screening and drug technology, applied in the field of data management, can solve problems affecting the operation of clusters and supercomputers, high metadata server load, file system performance degradation, etc., to improve convenience, ensure performance stability, and facilitate expansion Effect
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[0017] The present invention will be described in detail below in conjunction with specific embodiments and accompanying drawings.
[0018] Such as figure 1 A drug virtual screening method shown, screening objects include a plurality of candidate compounds, including the following steps:
[0019] S1. Write the information of all candidate compound molecules into the database;
[0020] S2. Take out a record corresponding to one of the candidate compound molecules from the database;
[0021] S3. Store the fetched record as an input file in the local storage of the computing node;
[0022] S4. Screen and analyze the input file, and write the analysis result to the local storage of the computing node;
[0023] S5. Read the analysis result from the local storage of the computing node, and insert it into the database as a record;
[0024] S6. Take another unprocessed record corresponding to the candidate compound molecule from the database, and return to step S3 until all record...
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