REALIZATION METHOD FOR COMPUTER-AIDED SCREENING OF SMALL MOLECULE COMPOUND TARGET APTAMER

摘要

The invention relates to a realization method for computer-aided screening of target aptamers and small molecule compounds, which is realized by adopting a molecular docking technology-based reverse virtual screening algorithm and comprises the steps of generating random unrepeated sequences with an appointed length of n based on a sequence length input by a user; modeling a double-stranded DNA structure for each sequence in the random unrepeated sequences and generating a corresponding double-stranded DNA three-dimensional structure file; carrying out format transformation for each generated double-stranded DNA three-dimensional structure file to be used for molecular docking; carrying out format transformation for target small molecules to enable the processed target small molecules to be used for the molecular docking; carrying out molecular docking for each target small molecule and each aptamer; and reading the score files after the molecular docking by two matrix generation functions, and respectively generating two scored matrix files.