Ligand-protein interaction prediction method and device

Abstract

The invention discloses a ligand-protein interaction prediction method and device. The method comprises the steps of processing a primary sequence of a target protein, and obtaining a plurality of protein feature sequences composed of feature vectors; acquiring a plurality of atomic characteristic sequences of a target ligand based on the molecular fingerprint spectrum of the target ligand; and based on the plurality of protein feature sequences and the plurality of atomic feature sequences, utilizing a preset prediction model to perform prediction to obtain the probability of interaction between the target protein and the target ligand. According to the embodiment of the invention, when it is required to predict whether a certain protein and a certain ligand can interact with each other or not, it is only required to obtain each protein feature sequence of the protein and the atomic feature sequence of the ligand, the prediction model is utilized to predict which amino acid fragments in the protein can interact with which atoms in the ligand, and therefore, the probability of interaction between the protein and the ligand can be calculated.

Description

technical field [0001] The invention relates to the field of drug screening, in particular to a prediction method and device for ligand-protein interaction. Background technique [0002] Virtual screening is an important work in early drug development, which can be divided into three categories: structure-based virtual screening, ligand-based virtual screening and chemical genomics-based virtual screening. Structure-based virtual screening requires protein crystal structures, and many potential target proteins have not been solved for crystal structures, so structure-based virtual screening cannot solve the drug screening work for such targets. Ligand-based virtual screening requires more ligand information, and the number of active small molecules reported for many targets is too small to establish accurate and reliable models. In addition, ligand-based virtual screening also limits the discovery and design of active small molecules with novel structures. In view of the l...

AI Technical Summary

Problems solved by technology

[0005] The purpose of the embodiments of the present invention is to provide a ligand-protein interaction prediction method and device, which is used to solve the problem that the ligand-protein interaction relationship cannot be accurately predicted in the prior art

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