DRUG MOLECULE SCREENING METHOD AND SYSTEM

A drug molecule screening method and system. The method comprises: collecting drug molecule data related to a specific disease, pre-processing the data, and calculating an encoding vector and a drug physicochemical property of the data; constructing and training an AI model based on a conditional variational auto-encoder, combining the encoding vector with the drug physicochemical property of molecules to serve as an input layer of the model, converting an encoding layer of the model into a hidden layer encoding vector, generating a possible drug molecular structure by means of a decoding layer of the model, minimizing, during a model training process, a model loss function by means of a gradient descent algorithm, and continuously updating and iterating weight parameters of neural network structures of the encoding layer and the decoding layer; and according to the trained model based on the conditional variational auto-encoder, generating potential drug molecules for curing the specific disease. According t