Drug screening model construction method, a drug screening model construction device, a drug screening method, apparatus and a medium

A drug screening model reconstruction device, comprising:

• a training set acquisition module, used to acquire a drug training set, wherein the drug training set includes a chemical formula of a target protein, a chemical formula of a small molecule, and a classification label;
• a graph network drawing module, used to draw an initial graph network based on the chemical formula, in which atoms are nodes and chemical bonds are edges connecting nodes;
• a vector identification module, used to identify a weight vector of each node in the initial graph network by using a random initialization vector;
• a reconstruction module, used to reconstruct each node of the initial graph network according to an initial weight vector of the node, weight vectors of nodes connected to the node, and a connection relationship of the initial graph network to obtain a reconstruction graph network, and repeating the reconstruction steps to obtain at least two layers of reconstruction networks;
• and
• a model training module, used to respectively extract hierarchical network features from the initial graph network and at least two layers of reconstruction graph networks, and construct a drug screening model by performing deep learning on a hierarchical network features according to the classification label.

A computer-readable storage medium on which a computer program is stored, characterized in that, when the computer program is executed by a processor, the steps of a method comprising:

• obtaining a drug training set, wherein the drug training set comprises a chemical formula of a drug protein, a chemical formula of a small molecule, and a classification label;
• based on the chemical formula, drawing an initial graph network of the drug protein and the small molecule, wherein atoms are nodes and wherein chemical bonds are edges connecting nodes;
• using a random initialization vector to identify an initial weight vector of each node in the initial graph network;
• reconstructing each node of the initial graph network according to the initial weight vector of the node, weight vectors of nodes connected to the node, and a connection relationship of the initial graph network to obtain a reconstruction network, repeating the reconstruction steps to obtain at least two layers of reconstruction networks;
• respectively extracting hierarchical network features from the initial graph network and the at least two layers of reconstruction graph networks;
• and
• constructing a drug screening model by performing deep learning on the hierarchical network features according to the classification labels.