The invention provides an automatic construction method and
system of an active polypeptide, and the method comprises the following steps: firstly, determining a target
metabolite, and obtaining a
target protein having binding activity with the target
metabolite; then, obtaining interaction information of the
target protein and the target
metabolite and secondary structure information of
target protein residues; then, inputting the interaction information into a large
language model LLM to obtain information of key residues of the target
protein; and finally, inputting the structural information of the target
protein, the information of the key residues, the secondary structural information and the constraint information into LLM to obtain an active polypeptide capable of being specifically combined with the target metabolite, namely the potential
peptide aptamer. According to the method, by combining a
biological simulation tool and a large
language model, automatic batch generation of the active polypeptide is realized, the acquisition process of the polypeptide is greatly simplified, and a new strategy and a new way are provided for metabolite
peptide aptamer design.