The invention provides a computer-aided
screening method for
small molecule target
nucleic acid aptamers based on a high-
performance computing platform, and relates to the technical field of
molecular biology. Firstly, analyze the structure of the
small molecule target, and then screen in the
small molecule compound
library. If the matching principle is met, it will be used as the target small molecule target for molecular docking with
nucleic acid molecules. If the matching principle is not met, the molecular structure can be constructed. , the small molecule target after molecular structure construction is used as the target small molecule target, and molecular docking is carried out with the
nucleic acid molecule. If the docking is successful, the
nucleic acid molecule is the primary nucleic acid
aptamer, which solves the
binding site between the small molecule target and the
nucleic acid molecule Small molecular weight, weak affinity, difficulty in grasping nucleic acid molecules, many
consumables, small differences in size,
mass, and charge properties between the complex formed by the small molecule target and the nucleic acid itself, and the difficulty in separating the two.