Realization method for using computer to assist in screening small molecule compound target aptamer

Abstract

The invention relates to a realization method for using a computer to assist in screening a small molecule compound target aptamer. The realization method is realized by a reverse virtual screening algorithm based on a molecular docking technology, and comprises the following steps: according to the length of a sequence inputted by a user, generating a random unrepeated sequence with a designated length of n; carrying out double-chain DNA structure modeling on each sequence in the random unrepeated sequence to generate a corresponding double-chain DNA three-dimensional structure file; carrying out format conversion on each generated double-chain DNA three-dimensional structure file, enabling the formed converted files to be used for molecular docking; carrying out format conversion on small targeted molecules, enabling the molecules to be used for molecular docking in the next step; respectively carrying out molecular docking on each small targeted molecule and each aptamer; after docking, reading the score files by two matrix generating functions, and then respectively generating two score matrix files. The realization method, disclosed by the invention, solves the defects that the SELEX technology is long in screening time, high in laboring strength and screening cost, low in screening variety, high in risk of injuring a human body, and low in success rate.

Description

technical field [0001] The invention relates to the cross technical field of computer and biosensor, in particular to a method for computer-aided screening of target aptamers of small molecule compounds. Background technique [0002] Aptamers refer to single-stranded oligonucleotides that can specifically bind proteins or other small molecular substances, which can be RNA or DNA, and generally have a length of 25-60 nucleotides. For small molecule compound targets, aptamers are often developed as biosensors for rapid and highly sensitive detection of the corresponding small molecule compound content in samples. However, the development of biosensors for different small molecule compounds is inseparable from the screening of corresponding target aptamers. The traditional aptamer screening method is SELEX technology, which mainly includes the synthesis of single-stranded random sequence nucleic acid library, the incubation and binding of random sequence nucleic acid library a...

AI Technical Summary

Problems solved by technology

[0005] In order to solve the deficiencies in the above-mentioned prior art, the object of the present invention is to provide a computer-aided method for realizing the target aptamer screening of small molecule compounds. The present invention can realize fast, simple, economical, efficient and green screening of small molecules The purpose of compound target aptamers solves the inherent shortcomings of SELEX technology, such as long screening time, high labor intensity, high screening cost, few types of screening, great harm to human body, and low success rate

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